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CHEMBRIDGE-ZINC04834396

 MMsINC code: MMs00796298
Type: Neutral
Formula: C16H15BrClN3O
SMILES:   Brc1cc(C(=O)N2CCN(CC2)c2ncccc2)c(Cl)cc1
InChI:   InChI=1/C16H15BrClN3O/c17-12-4-5-14(18)13(11-12)16(22)21-9-7-20(8-10-21)15-3-1-2-6-19-15/h1-6,11H,7-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.673 g/mol  logS: -4.17341  SlogP: 3.4599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969094  Sterimol/B1: 4.54485  Sterimol/B2: 4.65439  Sterimol/B3: 4.80895
  Sterimol/B4: 4.84251  Sterimol/L: 15.1381 
 
 Surface and Volume Properties
  Accessible surface: 560.779  Positive charged surface: 293.301  Negative charged surface: 267.478  Volume: 308.5
  Hydrophobic surface: 513.008  Hydrophilic surface: 47.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.