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PUBCHEM-ZINC06091145

 MMsINC code: MMs03537121
Type: Neutral
Formula: C4H6N4O2
SMILES:   O=C1N=CC(N)=C(N)N1O
InChI:   InChI=1/C4H6N4O2/c5-2-1-7-4(9)8(10)3(2)6/h1,10H,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.118 g/mol  logS: 0.02578  SlogP: -1.0315  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.99554e-07  Sterimol/B1: 2.09602  Sterimol/B2: 2.09826  Sterimol/B3: 2.25713
  Sterimol/B4: 5.59395  Sterimol/L: 8.92586 
 
 Surface and Volume Properties
  Accessible surface: 280.751  Positive charged surface: 190.312  Negative charged surface: 90.439  Volume: 116.875
  Hydrophobic surface: 28.7157  Hydrophilic surface: 252.0353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.