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PUBCHEM-ZINC06524487

 MMsINC code: MMs03782552
Type: Neutral
Formula: C7H6N6O
SMILES:   O=C(N)c1nc(-n2ncnc2)cnc1
InChI:   InChI=1/C7H6N6O/c8-7(14)5-1-9-2-6(12-5)13-4-10-3-11-13/h1-4H,(H2,8,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.166 g/mol  logS: 0.09873  SlogP: -0.8438  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.68839e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09831  Sterimol/B3: 2.60642
  Sterimol/B4: 5.50757  Sterimol/L: 12.3268 
 
 Surface and Volume Properties
  Accessible surface: 354.596  Positive charged surface: 259.826  Negative charged surface: 94.7693  Volume: 162.125
  Hydrophobic surface: 141.282  Hydrophilic surface: 213.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.