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ENAMINE-ZINC05258409

 MMsINC code: MMs01602943
Type: Ionized
Formula: C14H10BrN2O2-
SMILES:   Br\C(=C\C=1NC=NC=CC=1)\c1cc(ccc1)C(=O)[O-]
InChI:   InChI=1/C14H11BrN2O2/c15-13(8-12-5-2-6-16-9-17-12)10-3-1-4-11(7-10)14(18)19/h1-9H,(H,16,17)(H,18,19)/p-1/b13-8-

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Potential Energy
Epot(MMFF94)=53.4781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.15 g/mol  logS: -4.40959  SlogP: 1.815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927548  Sterimol/B1: 2.34954  Sterimol/B2: 3.22388  Sterimol/B3: 4.84271
  Sterimol/B4: 5.48622  Sterimol/L: 15.446 
 
 Surface and Volume Properties
  Accessible surface: 492.971  Positive charged surface: 238.088  Negative charged surface: 254.883  Volume: 256.875
  Hydrophobic surface: 359.742  Hydrophilic surface: 133.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs01602942
ENAMINE-ZINC05258409