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NCID-ZINC05648417

 MMsINC code: MMs02482943
Type: Neutral
Formula: C5H7N3O2
SMILES:   O=C1N=C(NO)C(=CN1)C
InChI:   InChI=1/C5H7N3O2/c1-3-2-6-5(9)7-4(3)8-10/h2,10H,1H3,(H2,6,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.7897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.13 g/mol  logS: -0.43415  SlogP: -0.0093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262935  Sterimol/B1: 2.36343  Sterimol/B2: 2.37353  Sterimol/B3: 2.37657
  Sterimol/B4: 6.26087  Sterimol/L: 9.21426 
 
 Surface and Volume Properties
  Accessible surface: 297.672  Positive charged surface: 170.015  Negative charged surface: 127.656  Volume: 122.375
  Hydrophobic surface: 116.24  Hydrophilic surface: 181.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.