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CHEMBRIDGE-ZINC02859995

 MMsINC code: MMs00728168
Type: Neutral
Formula: C16H15BrN2O3
SMILES:   Brc1cc(ccc1OCC(ONC(=N)c1ccccc1)=O)C
InChI:   InChI=1/C16H15BrN2O3/c1-11-7-8-14(13(17)9-11)21-10-15(20)22-19-16(18)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H2,18,19)

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Potential Energy
Epot(MMFF94)=101.945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.211 g/mol  logS: -5.66089  SlogP: 3.20969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00318334  Sterimol/B1: 2.37653  Sterimol/B2: 2.51198  Sterimol/B3: 3.73683
  Sterimol/B4: 5.92813  Sterimol/L: 19.4884 
 
 Surface and Volume Properties
  Accessible surface: 597.412  Positive charged surface: 296.116  Negative charged surface: 301.296  Volume: 302.25
  Hydrophobic surface: 490.735  Hydrophilic surface: 106.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.