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PUBCHEM-ZINC05412422

 MMsINC code: MMs03260804
Type: Neutral
Formula: C12H10Cl2N4O
SMILES:   Clc1c(N\N=C(/C)\c2ccccc2O)cnnc1Cl
InChI:   InChI=1/C12H10Cl2N4O/c1-7(8-4-2-3-5-10(8)19)16-17-9-6-15-18-12(14)11(9)13/h2-6,19H,1H3,(H,17,18)/b16-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.145 g/mol  logS: -3.46564  SlogP: 3.3251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115604  Sterimol/B1: 2.14211  Sterimol/B2: 2.91664  Sterimol/B3: 4.34308
  Sterimol/B4: 7.45383  Sterimol/L: 12.9528 
 
 Surface and Volume Properties
  Accessible surface: 486.252  Positive charged surface: 228.579  Negative charged surface: 257.673  Volume: 249
  Hydrophobic surface: 383.467  Hydrophilic surface: 102.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.