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PUBCHEM-ZINC06070183

 MMsINC code: MMs03523071
Type: Neutral
Formula: C6H9N3O
SMILES:   O=C1N=C(N)C=C(N1C)C
InChI:   InChI=1/C6H9N3O/c1-4-3-5(7)8-6(10)9(4)2/h3H,1-2H3,(H2,7,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.128997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.158 g/mol  logS: -0.81398  SlogP: 0.3128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384704  Sterimol/B1: 2.37412  Sterimol/B2: 2.41909  Sterimol/B3: 2.50572
  Sterimol/B4: 6.36421  Sterimol/L: 9.41968 
 
 Surface and Volume Properties
  Accessible surface: 307.31  Positive charged surface: 207.775  Negative charged surface: 99.5349  Volume: 131.625
  Hydrophobic surface: 170.062  Hydrophilic surface: 137.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.