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NCID-ZINC01574286

 MMsINC code: MMs02233512
Type: Neutral
Formula: C5H7N3O2
SMILES:   O=C1NC(=O)NC=C1NC
InChI:   InChI=1/C5H7N3O2/c1-6-3-2-7-5(10)8-4(3)9/h2,6H,1H3,(H2,7,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.3019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.13 g/mol  logS: -0.24554  SlogP: -1.1134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210576  Sterimol/B1: 2.37437  Sterimol/B2: 2.37574  Sterimol/B3: 3.35862
  Sterimol/B4: 4.08277  Sterimol/L: 10.3926 
 
 Surface and Volume Properties
  Accessible surface: 292.647  Positive charged surface: 206.945  Negative charged surface: 85.7014  Volume: 120.875
  Hydrophobic surface: 126.878  Hydrophilic surface: 165.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.