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ASINEX-ZINC00840536

 MMsINC code: MMs00187806
Type: Neutral
Formula: C16H13BrClN3
SMILES:   Brc1cc(ccc1)-c1nn(Cc2ccc(Cl)cc2)c(N)c1
InChI:   InChI=1/C16H13BrClN3/c17-13-3-1-2-12(8-13)15-9-16(19)21(20-15)10-11-4-6-14(18)7-5-11/h1-9H,10,19H2

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Potential Energy
Epot(MMFF94)=70.2043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.658 g/mol  logS: -5.73483  SlogP: 4.8629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889452  Sterimol/B1: 2.96258  Sterimol/B2: 3.6436  Sterimol/B3: 4.75623
  Sterimol/B4: 6.88137  Sterimol/L: 16.0036 
 
 Surface and Volume Properties
  Accessible surface: 558.464  Positive charged surface: 233.226  Negative charged surface: 325.238  Volume: 298.125
  Hydrophobic surface: 486.726  Hydrophilic surface: 71.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.