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PUBCHEM-ZINC06361306

 MMsINC code: MMs03686848
Type: Neutral
Formula: C6H6N4O
SMILES:   O=C1N=C(NC=2N=CCC1=2)N
InChI:   InChI=1/C6H6N4O/c7-6-9-4-3(1-2-8-4)5(11)10-6/h2H,1H2,(H3,7,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-18.9974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.141 g/mol  logS: -1.13624  SlogP: -0.883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183198  Sterimol/B1: 2.38188  Sterimol/B2: 2.38223  Sterimol/B3: 3.96661
  Sterimol/B4: 4.04736  Sterimol/L: 10.1653 
 
 Surface and Volume Properties
  Accessible surface: 306.955  Positive charged surface: 223.829  Negative charged surface: 83.126  Volume: 130.375
  Hydrophobic surface: 74.0086  Hydrophilic surface: 232.9464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.