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CHEMBRIDGE-ZINC00454665

 MMsINC code: MMs00620200
Type: Neutral
Formula: C14H10BrNO
SMILES:   Brc1ccc(cc1)-c1oc2c(n1)cc(cc2)C
InChI:   InChI=1/C14H10BrNO/c1-9-2-7-13-12(8-9)16-14(17-13)10-3-5-11(15)6-4-10/h2-8H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.144 g/mol  logS: -6.26486  SlogP: 4.56572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00415738  Sterimol/B1: 2.16863  Sterimol/B2: 2.51231  Sterimol/B3: 2.96707
  Sterimol/B4: 5.19693  Sterimol/L: 16.3351 
 
 Surface and Volume Properties
  Accessible surface: 478.825  Positive charged surface: 217.777  Negative charged surface: 261.048  Volume: 236
  Hydrophobic surface: 439.081  Hydrophilic surface: 39.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.