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PUBCHEM-ZINC00967244

 MMsINC code: MMs02745989
Type: Neutral
Formula: C5H7N5O2
SMILES:   O=C1NC(=NC(N)=C1NC=O)N
InChI:   InChI=1/C5H7N5O2/c6-3-2(8-1-11)4(12)10-5(7)9-3/h1H,(H,8,11)(H5,6,7,9,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.87619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.144 g/mol  logS: -0.79433  SlogP: -2.6953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445222  Sterimol/B1: 2.68062  Sterimol/B2: 2.85754  Sterimol/B3: 3.23188
  Sterimol/B4: 5.3026  Sterimol/L: 10.7002 
 
 Surface and Volume Properties
  Accessible surface: 330.457  Positive charged surface: 238.303  Negative charged surface: 92.1543  Volume: 137.125
  Hydrophobic surface: 25.5929  Hydrophilic surface: 304.8641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.