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ENAMINE-ZINC00496985

 MMsINC code: MMs01231690
Type: Neutral
Formula: C14H10Cl2N4O
SMILES:   Clc1cc(Cl)ccc1OCc1nc([nH]n1)-c1cccnc1
InChI:   InChI=1/C14H10Cl2N4O/c15-10-3-4-12(11(16)6-10)21-8-13-18-14(20-19-13)9-2-1-5-17-7-9/h1-7H,8H2,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=78.5934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.167 g/mol  logS: -4.52958  SlogP: 4.0189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577258  Sterimol/B1: 2.48433  Sterimol/B2: 3.04606  Sterimol/B3: 5.38295
  Sterimol/B4: 5.87698  Sterimol/L: 18.2634 
 
 Surface and Volume Properties
  Accessible surface: 539.872  Positive charged surface: 271.401  Negative charged surface: 268.471  Volume: 269.5
  Hydrophobic surface: 447.199  Hydrophilic surface: 92.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.