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ASINEX-ZINC00825231

 MMsINC code: MMs00182624
Type: Neutral
Formula: C13H10Br2N2O2
SMILES:   Brc1cc(Br)cc(CNC(=O)c2ccncc2)c1O
InChI:   InChI=1/C13H10Br2N2O2/c14-10-5-9(12(18)11(15)6-10)7-17-13(19)8-1-3-16-4-2-8/h1-6,18H,7H2,(H,17,19)

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Potential Energy
Epot(MMFF94)=42.8499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.043 g/mol  logS: -3.8596  SlogP: 3.5086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122755  Sterimol/B1: 3.30544  Sterimol/B2: 4.51789  Sterimol/B3: 5.22747
  Sterimol/B4: 5.23001  Sterimol/L: 14.6309 
 
 Surface and Volume Properties
  Accessible surface: 526.876  Positive charged surface: 233.864  Negative charged surface: 293.012  Volume: 274.25
  Hydrophobic surface: 432.509  Hydrophilic surface: 94.367
 
 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.