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CHEMBRIDGE-ZINC02937695

 MMsINC code: MMs00742645
Type: Neutral
Formula: C12H13N3O6
SMILES:   O(C(=O)CCC(=O)NNC(=O)c1ccccc1[N+](=O)[O-])C
InChI:   InChI=1/C12H13N3O6/c1-21-11(17)7-6-10(16)13-14-12(18)8-4-2-3-5-9(8)15(19)20/h2-5H,6-7H2,1H3,(H,13,16)(H,14,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.251 g/mol  logS: -2.77774  SlogP: 0.309  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.021092  Sterimol/B1: 2.77677  Sterimol/B2: 3.42824  Sterimol/B3: 4.31543
  Sterimol/B4: 4.92354  Sterimol/L: 18.2606 
 
 Surface and Volume Properties
  Accessible surface: 526.314  Positive charged surface: 308.077  Negative charged surface: 218.236  Volume: 250
  Hydrophobic surface: 319.904  Hydrophilic surface: 206.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.