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IBS-ZINC00551440

 MMsINC code: MMs01754224
Type: Neutral
Formula: C9H11BrClN3
SMILES:   Brc1cnc(nc1Cl)N1CCCCC1
InChI:   InChI=1/C9H11BrClN3/c10-7-6-12-9(13-8(7)11)14-4-2-1-3-5-14/h6H,1-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.565 g/mol  logS: -3.70698  SlogP: 2.8828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644417  Sterimol/B1: 2.42129  Sterimol/B2: 2.61038  Sterimol/B3: 3.34071
  Sterimol/B4: 5.74853  Sterimol/L: 13.3786 
 
 Surface and Volume Properties
  Accessible surface: 424.12  Positive charged surface: 242.051  Negative charged surface: 182.069  Volume: 210.375
  Hydrophobic surface: 385.025  Hydrophilic surface: 39.095
 
 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.