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CHEMBRIDGE-ZINC04997283

 MMsINC code: MMs00824378
Type: Neutral
Formula: C13H10N4O4
SMILES:   Oc1cc(\C=N\NC(=O)c2ncccc2)c([N+](=O)[O-])cc1
InChI:   InChI=1/C13H10N4O4/c18-10-4-5-12(17(20)21)9(7-10)8-15-16-13(19)11-3-1-2-6-14-11/h1-8,18H,(H,16,19)/b15-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.247 g/mol  logS: -2.86121  SlogP: 1.4593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00129494  Sterimol/B1: 2.097  Sterimol/B2: 2.30722  Sterimol/B3: 3.79008
  Sterimol/B4: 6.07599  Sterimol/L: 16.372 
 
 Surface and Volume Properties
  Accessible surface: 505.881  Positive charged surface: 272.499  Negative charged surface: 233.382  Volume: 244.375
  Hydrophobic surface: 288.667  Hydrophilic surface: 217.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.