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ASINEX-ZINC04103512

 MMsINC code: MMs00303820
Type: Neutral
Formula: C9H7BrClN3
SMILES:   Brc1ccc(cc1)-c1[nH]nc(N)c1Cl
InChI:   InChI=1/C9H7BrClN3/c10-6-3-1-5(2-4-6)8-7(11)9(12)14-13-8/h1-4H,(H3,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.5959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.533 g/mol  logS: -4.07292  SlogP: 3.0748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375629  Sterimol/B1: 2.44138  Sterimol/B2: 2.66862  Sterimol/B3: 3.0443
  Sterimol/B4: 5.25831  Sterimol/L: 13.8106 
 
 Surface and Volume Properties
  Accessible surface: 412.698  Positive charged surface: 170.358  Negative charged surface: 242.341  Volume: 201.625
  Hydrophobic surface: 275.8  Hydrophilic surface: 136.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.