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ENAMINE-ZINC03335326

 MMsINC code: MMs01379405
Type: Neutral
Formula: C17H18ClFN4O
SMILES:   Clc1ncccc1NC(=O)CN1CCN(CC1)c1ccccc1F
InChI:   InChI=1/C17H18ClFN4O/c18-17-14(5-3-7-20-17)21-16(24)12-22-8-10-23(11-9-22)15-6-2-1-4-13(15)19/h1-7H,8-12H2,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.809 g/mol  logS: -3.43784  SlogP: 2.6348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502088  Sterimol/B1: 2.79711  Sterimol/B2: 2.80885  Sterimol/B3: 3.9904
  Sterimol/B4: 6.005  Sterimol/L: 17.8768 
 
 Surface and Volume Properties
  Accessible surface: 587.549  Positive charged surface: 362.064  Negative charged surface: 225.484  Volume: 314.125
  Hydrophobic surface: 523.143  Hydrophilic surface: 64.406
 
 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


MMs01379406
ENAMINE-ZINC03335326