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APOLLO-ZINC00163134

MMsINC code: MMs00047019

Type: Neutral
Formula: C5H7N3O
SMILES:   O=C(NN)c1[nH]ccc1
InChI:   InChI=1/C5H7N3O/c6-8-5(9)4-2-1-3-7-4/h1-3,7H,6H2,(H,8,9)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=36.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.131 g/mol  logS: -0.21307  SlogP: -0.3818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00546563  Sterimol/B1: 2.11579  Sterimol/B2: 2.19032  Sterimol/B3: 3.34105
  Sterimol/B4: 3.63203  Sterimol/L: 10.4294 
 
 Surface and Volume Properties
  Accessible surface: 296.452  Positive charged surface: 169.141  Negative charged surface: 127.311  Volume: 115.5
  Hydrophobic surface: 110.504  Hydrophilic surface: 185.948
 
 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.