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NCID-ZINC01654220

 MMsINC code: MMs02293038
Type: Neutral
Formula: C9H8N4O
SMILES:   O=C1N(C=Nc2[nH]cc(c12)C#N)CC
InChI:   InChI=1/C9H8N4O/c1-2-13-5-12-8-7(9(13)14)6(3-10)4-11-8/h4-5,11H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.9126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.19 g/mol  logS: -1.41436  SlogP: 1.02188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568263  Sterimol/B1: 2.06374  Sterimol/B2: 3.41889  Sterimol/B3: 4.40166
  Sterimol/B4: 4.76598  Sterimol/L: 11.6255 
 
 Surface and Volume Properties
  Accessible surface: 372.143  Positive charged surface: 221.206  Negative charged surface: 150.937  Volume: 172
  Hydrophobic surface: 157.001  Hydrophilic surface: 215.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.