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NCID-ZINC01723627

 MMsINC code: MMs02347845
Type: Neutral
Formula: C4H6N4O2
SMILES:   O=C1NC(C(=O)N)=C(N1)N
InChI:   InChI=1/C4H6N4O2/c5-2-1(3(6)9)7-4(10)8-2/h5H2,(H2,6,9)(H2,7,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.31972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.118 g/mol  logS: -0.41597  SlogP: -2.0877  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.70206e-06  Sterimol/B1: 2.097  Sterimol/B2: 2.09859  Sterimol/B3: 3.91757
  Sterimol/B4: 4.39298  Sterimol/L: 9.00616 
 
 Surface and Volume Properties
  Accessible surface: 289.524  Positive charged surface: 196.595  Negative charged surface: 92.9289  Volume: 113.125
  Hydrophobic surface: 8.6756  Hydrophilic surface: 280.8484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.