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PUBCHEM-ZINC02003712

 MMsINC code: MMs02844997
Type: Neutral
Formula: C12H11N7O
SMILES:   Oc1ccc(cc1)-c1nc2c(nc1N)nc(nc2N)N
InChI:   InChI=1/C12H11N7O/c13-9-7(5-1-3-6(20)4-2-5)16-8-10(14)18-12(15)19-11(8)17-9/h1-4,20H,(H6,13,14,15,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.268 g/mol  logS: -3.24413  SlogP: 0.539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258152  Sterimol/B1: 2.097  Sterimol/B2: 3.52484  Sterimol/B3: 3.52822
  Sterimol/B4: 6.01077  Sterimol/L: 15.4289 
 
 Surface and Volume Properties
  Accessible surface: 477.006  Positive charged surface: 320.81  Negative charged surface: 153.13  Volume: 233
  Hydrophobic surface: 139.809  Hydrophilic surface: 337.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.