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OTAVA-ZINC03946958

 MMsINC code: MMs02582199
Type: Neutral
Formula: C11H7Cl2FN4O
SMILES:   Clc1c(N\N=C/c2c(F)cccc2Cl)cnnc1O
InChI:   InChI=1/C11H7Cl2FN4O/c12-7-2-1-3-8(14)6(7)4-15-17-9-5-16-18-11(19)10(9)13/h1-5H,(H2,17,18,19)/b15-4-

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Potential Energy
Epot(MMFF94)=84.7072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.108 g/mol  logS: -3.45446  SlogP: 3.0741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696148  Sterimol/B1: 2.70537  Sterimol/B2: 3.50137  Sterimol/B3: 3.63813
  Sterimol/B4: 5.86407  Sterimol/L: 12.7736 
 
 Surface and Volume Properties
  Accessible surface: 459.651  Positive charged surface: 201.675  Negative charged surface: 257.976  Volume: 234.375
  Hydrophobic surface: 326.492  Hydrophilic surface: 133.159
 
 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.