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NCID-ZINC05012934

 MMsINC code: MMs02428214
Type: Neutral
Formula: C4H4N4O2
SMILES:   O=C1NC(=NC=C1N=O)N
InChI:   InChI=1/C4H4N4O2/c5-4-6-1-2(8-10)3(9)7-4/h1H,(H3,5,6,7,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.45945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.102 g/mol  logS: -1.10678  SlogP: -0.9613  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.46952e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09754  Sterimol/B3: 2.3496
  Sterimol/B4: 5.34068  Sterimol/L: 9.78409 
 
 Surface and Volume Properties
  Accessible surface: 276.365  Positive charged surface: 156.93  Negative charged surface: 119.435  Volume: 110
  Hydrophobic surface: 100.477  Hydrophilic surface: 175.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.