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PUBCHEM-ZINC03657057

 MMsINC code: MMs03035356
Type: Neutral
Formula: C16H17N5O9
SMILES:   OC(=O)C(NC(=O)C1N(CCC1)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-
])c1)CC(=O)N
InChI:   InChI=1/C16H17N5O9/c17-13(22)7-11(16(25)26)18-14(23)12-2-1-3-19(12)15(24)8-4-9(20(27)28)6-10(5-8)21(29)30/h4-6,11-12H,1-3,7H2,(H2,17,22)(H,18,23)(H,25,26)/t11-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.338 g/mol  logS: -3.88675  SlogP: -0.4476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121957  Sterimol/B1: 3.89196  Sterimol/B2: 5.38055  Sterimol/B3: 5.47063
  Sterimol/B4: 6.09792  Sterimol/L: 16.3215 
 
 Surface and Volume Properties
  Accessible surface: 627.07  Positive charged surface: 324.941  Negative charged surface: 302.129  Volume: 336.375
  Hydrophobic surface: 247.011  Hydrophilic surface: 380.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03035357
PUBCHEM-ZINC03657057