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NCID-ZINC01682601

 MMsINC code: MMs02316267
Type: Neutral
Formula: C8H10N4O
SMILES:   O(\C=N\c1n(ncc1C#N)C)CC
InChI:   InChI=1/C8H10N4O/c1-3-13-6-10-8-7(4-9)5-11-12(8)2/h5-6H,3H2,1-2H3/b10-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.0507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.195 g/mol  logS: -1.13307  SlogP: 1.34728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474618  Sterimol/B1: 2.51732  Sterimol/B2: 2.86041  Sterimol/B3: 4.34595
  Sterimol/B4: 5.70016  Sterimol/L: 12.5508 
 
 Surface and Volume Properties
  Accessible surface: 403.135  Positive charged surface: 285.634  Negative charged surface: 117.501  Volume: 176
  Hydrophobic surface: 258.107  Hydrophilic surface: 145.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.