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NANOSIN-ZINC01507281

 MMsINC code: MMs02195399
Type: Neutral
Formula: C14H10BrClN2O2
SMILES:   Brc1cc(ccc1)C(=O)N\N=C\c1cc(Cl)ccc1O
InChI:   InChI=1/C14H10BrClN2O2/c15-11-3-1-2-9(6-11)14(20)18-17-8-10-7-12(16)4-5-13(10)19/h1-8,19H,(H,18,20)/b17-8+

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Potential Energy
Epot(MMFF94)=81.5283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.603 g/mol  logS: -5.00088  SlogP: 3.572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00128706  Sterimol/B1: 2.14026  Sterimol/B2: 2.28162  Sterimol/B3: 2.88824
  Sterimol/B4: 6.30789  Sterimol/L: 16.8729 
 
 Surface and Volume Properties
  Accessible surface: 535.108  Positive charged surface: 217.356  Negative charged surface: 317.752  Volume: 272.625
  Hydrophobic surface: 434.968  Hydrophilic surface: 100.14
 
 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.