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PUBCHEM-ZINC02144443

 MMsINC code: MMs02876551
Type: Neutral
Formula: C14H10Cl2N4O
SMILES:   Clc1cc(Cl)ccc1-c1noc(C)c1-c1nc(ncc1)N
InChI:   InChI=1/C14H10Cl2N4O/c1-7-12(11-4-5-18-14(17)19-11)13(20-21-7)9-3-2-8(15)6-10(9)16/h2-6H,1H3,(H2,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.3546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.167 g/mol  logS: -5.82904  SlogP: 3.99602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146642  Sterimol/B1: 2.95308  Sterimol/B2: 3.53429  Sterimol/B3: 3.77128
  Sterimol/B4: 7.65898  Sterimol/L: 13.0704 
 
 Surface and Volume Properties
  Accessible surface: 511.342  Positive charged surface: 240.932  Negative charged surface: 270.41  Volume: 269
  Hydrophobic surface: 394.674  Hydrophilic surface: 116.668
 
 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.