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KEYORGANICS-ZINC01403188

 MMsINC code: MMs02107915
Type: Neutral
Formula: C13H12N4O
SMILES:   O=C(Nc1nc(ncc1)-c1ccncc1)C1CC1
InChI:   InChI=1/C13H12N4O/c18-13(10-1-2-10)17-11-5-8-15-12(16-11)9-3-6-14-7-4-9/h3-8,10H,1-2H2,(H,15,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.266 g/mol  logS: -2.53747  SlogP: 1.8871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247651  Sterimol/B1: 2.49173  Sterimol/B2: 3.14729  Sterimol/B3: 5.07639
  Sterimol/B4: 5.67124  Sterimol/L: 14.3102 
 
 Surface and Volume Properties
  Accessible surface: 464.877  Positive charged surface: 326.74  Negative charged surface: 132.601  Volume: 230.375
  Hydrophobic surface: 341.97  Hydrophilic surface: 122.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.