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CHEMDIV-ZINC00173061

 MMsINC code: MMs00835524
Type: Neutral
Formula: C14H13N3O
SMILES:   O=C1N(Nc2nc(cc(c12)C)C)c1ccccc1
InChI:   InChI=1/C14H13N3O/c1-9-8-10(2)15-13-12(9)14(18)17(16-13)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.72 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.278 g/mol  logS: -2.96496  SlogP: 2.68574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00837946  Sterimol/B1: 1.969  Sterimol/B2: 2.51202  Sterimol/B3: 2.52559
  Sterimol/B4: 6.90744  Sterimol/L: 14.7214 
 
 Surface and Volume Properties
  Accessible surface: 461.449  Positive charged surface: 274.253  Negative charged surface: 187.196  Volume: 234.25
  Hydrophobic surface: 385.137  Hydrophilic surface: 76.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.