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OAKWOOD-ZINC02505970

 MMsINC code: MMs02543748
Type: Neutral
Formula: C14H13N3
SMILES:   n1n(cc(N)c1)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C14H13N3/c15-13-8-16-17(10-13)9-12-6-3-5-11-4-1-2-7-14(11)12/h1-8,10H,9,15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.279 g/mol  logS: -3.08159  SlogP: 2.9332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12082  Sterimol/B1: 2.89758  Sterimol/B2: 2.94235  Sterimol/B3: 3.9261
  Sterimol/B4: 6.95001  Sterimol/L: 12.869 
 
 Surface and Volume Properties
  Accessible surface: 445.858  Positive charged surface: 287.956  Negative charged surface: 148.522  Volume: 226.25
  Hydrophobic surface: 352.477  Hydrophilic surface: 93.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.