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PUBCHEM-ZINC05286112

 MMsINC code: MMs03233519
Type: Neutral
Formula: C9H10N4O
SMILES:   O=C(c1nccn1C)c1nccn1C
InChI:   InChI=1/C9H10N4O/c1-12-5-3-10-8(12)7(14)9-11-4-6-13(9)2/h3-6H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.206 g/mol  logS: -0.11779  SlogP: 1.103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016884  Sterimol/B1: 2.03115  Sterimol/B2: 2.10552  Sterimol/B3: 2.51337
  Sterimol/B4: 6.09208  Sterimol/L: 11.9582 
 
 Surface and Volume Properties
  Accessible surface: 388.702  Positive charged surface: 321.579  Negative charged surface: 67.1226  Volume: 180.625
  Hydrophobic surface: 311.698  Hydrophilic surface: 77.004
 
 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.