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CHEMBRIDGE-ZINC00381398

 MMsINC code: MMs00611514
Type: Neutral
Formula: C14H11Cl2N3O
SMILES:   Clc1cc(Cl)c2c(nc(-n3nc(cc3C)C)cc2)c1O
InChI:   InChI=1/C14H11Cl2N3O/c1-7-5-8(2)19(18-7)12-4-3-9-10(15)6-11(16)14(20)13(9)17-12/h3-6,20H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.168 g/mol  logS: -4.172  SlogP: 4.04974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289529  Sterimol/B1: 2.5363  Sterimol/B2: 3.79435  Sterimol/B3: 4.1171
  Sterimol/B4: 5.58452  Sterimol/L: 14.8197 
 
 Surface and Volume Properties
  Accessible surface: 506.862  Positive charged surface: 234.41  Negative charged surface: 267.002  Volume: 263.125
  Hydrophobic surface: 431.646  Hydrophilic surface: 75.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.