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CHEMBLOCK-ZINC04629482

 MMsINC code: MMs00567000
Type: Neutral
Formula: C14H13N3O
SMILES:   Oc1ccccc1CNc1c2[nH]ncc2ccc1
InChI:   InChI=1/C14H13N3O/c18-13-7-2-1-4-10(13)8-15-12-6-3-5-11-9-16-17-14(11)12/h1-7,9,15,18H,8H2,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.278 g/mol  logS: -2.87001  SlogP: 3.147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905091  Sterimol/B1: 2.40553  Sterimol/B2: 4.16551  Sterimol/B3: 4.73563
  Sterimol/B4: 5.29136  Sterimol/L: 14.3415 
 
 Surface and Volume Properties
  Accessible surface: 464.237  Positive charged surface: 280.224  Negative charged surface: 177.824  Volume: 232.625
  Hydrophobic surface: 359.221  Hydrophilic surface: 105.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.