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ENAMINE-ZINC03893566

 MMsINC code: MMs01530085
Type: Neutral
Formula: C14H11N7O3
SMILES:   Oc1ccc([N+](=O)[O-])cc1\C=N\Nc1nnc(-n2ccnc2)cc1
InChI:   InChI=1/C14H11N7O3/c22-12-2-1-11(21(23)24)7-10(12)8-16-17-13-3-4-14(19-18-13)20-6-5-15-9-20/h1-9,22H,(H,17,18)/b16-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.288 g/mol  logS: -3.11448  SlogP: 1.7221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000944041  Sterimol/B1: 2.10134  Sterimol/B2: 2.1943  Sterimol/B3: 3.02775
  Sterimol/B4: 6.1712  Sterimol/L: 18.9638 
 
 Surface and Volume Properties
  Accessible surface: 551.987  Positive charged surface: 308.051  Negative charged surface: 243.936  Volume: 277.875
  Hydrophobic surface: 307.69  Hydrophilic surface: 244.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.