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PUBCHEM-ZINC02583362

 MMsINC code: MMs02904385
Type: Neutral
Formula: C5H6N2O
SMILES:   O=C1NC=CC(N)=C1
InChI:   InChI=1/C5H6N2O/c6-4-1-2-7-5(8)3-4/h1-3H,(H3,6,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.1571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 110.116 g/mol  logS: -0.44725  SlogP: -0.5275  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.68119e-07  Sterimol/B1: 2.09762  Sterimol/B2: 2.09767  Sterimol/B3: 2.42608
  Sterimol/B4: 5.13388  Sterimol/L: 8.35207 
 
 Surface and Volume Properties
  Accessible surface: 265.844  Positive charged surface: 156.899  Negative charged surface: 108.945  Volume: 100.625
  Hydrophobic surface: 125.239  Hydrophilic surface: 140.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.