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PUBCHEM-ZINC01020713

 MMsINC code: MMs02758886
Type: Neutral
Formula: C12H9N3O
SMILES:   Oc1ccc(-n2nc3c(n2)cccc3)cc1
InChI:   InChI=1/C12H9N3O/c16-10-7-5-9(6-8-10)15-13-11-3-1-2-4-12(11)14-15/h1-8,16H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.224 g/mol  logS: -2.51258  SlogP: 2.1261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00219156  Sterimol/B1: 2.09886  Sterimol/B2: 2.24328  Sterimol/B3: 3.27881
  Sterimol/B4: 4.67472  Sterimol/L: 14.1145 
 
 Surface and Volume Properties
  Accessible surface: 420.566  Positive charged surface: 218.695  Negative charged surface: 201.871  Volume: 199
  Hydrophobic surface: 323.488  Hydrophilic surface: 97.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.