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PUBCHEM-ZINC02573535

 MMsINC code: MMs02903361
Type: Neutral
Formula: C4H6N4O
SMILES:   O=C1N=C(NN)C=CN1
InChI:   InChI=1/C4H6N4O/c5-8-3-1-2-6-4(9)7-3/h1-2H,5H2,(H2,6,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.1529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.119 g/mol  logS: -0.59374  SlogP: -0.9149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00733219  Sterimol/B1: 2.12574  Sterimol/B2: 2.18594  Sterimol/B3: 2.51422
  Sterimol/B4: 5.49767  Sterimol/L: 9.39924 
 
 Surface and Volume Properties
  Accessible surface: 280.662  Positive charged surface: 172.294  Negative charged surface: 108.367  Volume: 107.625
  Hydrophobic surface: 81.4453  Hydrophilic surface: 199.2167
 
 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.