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ASINEX-ZINC03013886

 MMsINC code: MMs00283444
Type: Neutral
Formula: C14H8Br2N2O
SMILES:   Brc1cc(Br)ccc1\N=C\1/c2c(NC/1=O)cccc2
InChI:   InChI=1/C14H8Br2N2O/c15-8-5-6-12(10(16)7-8)17-13-9-3-1-2-4-11(9)18-14(13)19/h1-7H,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=77.4265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.039 g/mol  logS: -6.14013  SlogP: 4.2845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504283  Sterimol/B1: 2.56001  Sterimol/B2: 3.74694  Sterimol/B3: 4.17689
  Sterimol/B4: 5.27013  Sterimol/L: 15.6624 
 
 Surface and Volume Properties
  Accessible surface: 498.264  Positive charged surface: 189.903  Negative charged surface: 308.361  Volume: 270
  Hydrophobic surface: 430.839  Hydrophilic surface: 67.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.