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CHEMBRIDGE-ZINC04749300

 MMsINC code: MMs00783173
Type: Neutral
Formula: C15H14N2O3
SMILES:   O1c2cc(ccc2OC1)C(=O)NC(C)c1ccncc1
InChI:   InChI=1/C15H14N2O3/c1-10(11-4-6-16-7-5-11)17-15(18)12-2-3-13-14(8-12)20-9-19-13/h2-8,10H,9H2,1H3,(H,17,18)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.288 g/mol  logS: -2.32308  SlogP: 2.3968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599544  Sterimol/B1: 2.22753  Sterimol/B2: 2.30315  Sterimol/B3: 4.86113
  Sterimol/B4: 6.34718  Sterimol/L: 16.0536 
 
 Surface and Volume Properties
  Accessible surface: 496.43  Positive charged surface: 330.884  Negative charged surface: 165.546  Volume: 252.625
  Hydrophobic surface: 371.747  Hydrophilic surface: 124.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.