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PUBCHEM-ZINC04533779

 MMsINC code: MMs03130780
Type: Neutral
Formula: C15H21N5O5
SMILES:   O=C(Nc1ccc([N+](=O)[O-])cc1)C(NC(=O)C(NC(=O)C(N)C)C)C
InChI:   InChI=1/C15H21N5O5/c1-8(16)13(21)17-9(2)14(22)18-10(3)15(23)19-11-4-6-12(7-5-11)20(24)25/h4-10H,16H2,1-3H3,(H,17,21)(H,18,22)(H,19,23)/t8-,9-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.363 g/mol  logS: -3.39533  SlogP: -0.1101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497786  Sterimol/B1: 2.01197  Sterimol/B2: 4.62204  Sterimol/B3: 4.64726
  Sterimol/B4: 6.06314  Sterimol/L: 20.4597 
 
 Surface and Volume Properties
  Accessible surface: 625.064  Positive charged surface: 355.703  Negative charged surface: 269.362  Volume: 318.875
  Hydrophobic surface: 322.459  Hydrophilic surface: 302.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03130781
PUBCHEM-ZINC04533779