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PUBCHEM-ZINC05521166

 MMsINC code: MMs03296082
Type: Neutral
Formula: C21H15Cl2N3
SMILES:   Clc1ccc(cc1)C1(CC1n1nnc2c1cccc2)c1ccc(Cl)cc1
InChI:   InChI=1/C21H15Cl2N3/c22-16-9-5-14(6-10-16)21(15-7-11-17(23)12-8-15)13-20(21)26-19-4-2-1-3-18(19)24-25-26/h1-12,20H,13H2/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=98.1127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.278 g/mol  logS: -6.21625  SlogP: 5.7647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115634  Sterimol/B1: 3.50149  Sterimol/B2: 4.54018  Sterimol/B3: 4.64149
  Sterimol/B4: 8.60258  Sterimol/L: 15.7389 
 
 Surface and Volume Properties
  Accessible surface: 603.947  Positive charged surface: 252.494  Negative charged surface: 351.453  Volume: 345.625
  Hydrophobic surface: 555.63  Hydrophilic surface: 48.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.