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ENAMINE-ZINC05785190

 MMsINC code: MMs01638292
Type: Neutral
Formula: C18H13Cl2FN4O2
SMILES:   Clc1ccc(N\N=C\c2c(nn(c2Cl)-c2ccc(F)cc2)C)cc1C(O)=O
InChI:   InChI=1/C18H13Cl2FN4O2/c1-10-15(17(20)25(24-10)13-5-2-11(21)3-6-13)9-22-23-12-4-7-16(19)14(8-12)18(26)27/h2-9,23H,1H3,(H,26,27)/b22-9+

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Potential Energy
Epot(MMFF94)=109.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.232 g/mol  logS: -5.51843  SlogP: 4.77082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110296  Sterimol/B1: 1.98017  Sterimol/B2: 2.56771  Sterimol/B3: 2.96722
  Sterimol/B4: 9.49188  Sterimol/L: 18.5199 
 
 Surface and Volume Properties
  Accessible surface: 621.415  Positive charged surface: 287.867  Negative charged surface: 333.548  Volume: 339.25
  Hydrophobic surface: 481.765  Hydrophilic surface: 139.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01638293
ENAMINE-ZINC05785190