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ASINEX-ZINC03219787

 MMsINC code: MMs00288362
Type: Neutral
Formula: C9H11ClFN3
SMILES:   Clc1nc(N2CCCCC2)c(F)cn1
InChI:   InChI=1/C9H11ClFN3/c10-9-12-6-7(11)8(13-9)14-4-2-1-3-5-14/h6H,1-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.8226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.659 g/mol  logS: -2.91157  SlogP: 2.2594  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0813257  Sterimol/B1: 2.81847  Sterimol/B2: 2.90507  Sterimol/B3: 3.16064
  Sterimol/B4: 5.806  Sterimol/L: 11.3111 
 
 Surface and Volume Properties
  Accessible surface: 387.754  Positive charged surface: 244.903  Negative charged surface: 142.851  Volume: 185.125
  Hydrophobic surface: 344.673  Hydrophilic surface: 43.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.