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NCID-ZINC01726434

 MMsINC code: MMs02350122
Type: Neutral
Formula: C10H10BrClN2
SMILES:   Brc1cc2n(CC)c(nc2cc1Cl)C
InChI:   InChI=1/C10H10BrClN2/c1-3-14-6(2)13-9-5-8(12)7(11)4-10(9)14/h4-5H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.7392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.561 g/mol  logS: -3.84277  SlogP: 4.04692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688115  Sterimol/B1: 2.09366  Sterimol/B2: 2.71712  Sterimol/B3: 3.41362
  Sterimol/B4: 5.9236  Sterimol/L: 11.7539 
 
 Surface and Volume Properties
  Accessible surface: 420.99  Positive charged surface: 186.989  Negative charged surface: 234.001  Volume: 212.75
  Hydrophobic surface: 372.786  Hydrophilic surface: 48.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.