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PUBCHEM-ZINC05973818

 MMsINC code: MMs03469377
Type: Neutral
Formula: C7H5N5O
SMILES:   O=C1N=C(Nc2[nH]cc(c12)C#N)N
InChI:   InChI=1/C7H5N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,(H4,9,10,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.18623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.151 g/mol  logS: -1.24407  SlogP: -0.233216  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.4772e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0985  Sterimol/B3: 2.85032
  Sterimol/B4: 5.66039  Sterimol/L: 11.2931 
 
 Surface and Volume Properties
  Accessible surface: 338.546  Positive charged surface: 189.662  Negative charged surface: 148.884  Volume: 147.375
  Hydrophobic surface: 47.8442  Hydrophilic surface: 290.7018
 
 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.