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PUBCHEM-ZINC00120572

 MMsINC code: MMs02633834
Type: Neutral
Formula: C9H10N4O
SMILES:   O=C(n1ccnc1C)n1ccnc1C
InChI:   InChI=1/C9H10N4O/c1-7-10-3-5-12(7)9(14)13-6-4-11-8(13)2/h3-6H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.206 g/mol  logS: -0.60353  SlogP: 1.21284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255474  Sterimol/B1: 2.17467  Sterimol/B2: 2.70457  Sterimol/B3: 5.04554
  Sterimol/B4: 5.05356  Sterimol/L: 11.252 
 
 Surface and Volume Properties
  Accessible surface: 378.228  Positive charged surface: 248.987  Negative charged surface: 129.241  Volume: 181.5
  Hydrophobic surface: 290.561  Hydrophilic surface: 87.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.