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ASINEX-ZINC00111455

 MMsINC code: MMs00076685
Type: Neutral
Formula: C17H18ClN3O
SMILES:   Clc1cc(C(Nc2nc3c(n2CC)cccc3)C)c(O)cc1
InChI:   InChI=1/C17H18ClN3O/c1-3-21-15-7-5-4-6-14(15)20-17(21)19-11(2)13-10-12(18)8-9-16(13)22/h4-11,22H,3H2,1-2H3,(H,19,20)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.804 g/mol  logS: -4.89145  SlogP: 4.9502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232458  Sterimol/B1: 2.54427  Sterimol/B2: 4.63348  Sterimol/B3: 5.67937
  Sterimol/B4: 7.83876  Sterimol/L: 13.3139 
 
 Surface and Volume Properties
  Accessible surface: 546.971  Positive charged surface: 302.794  Negative charged surface: 244.177  Volume: 304
  Hydrophobic surface: 442.814  Hydrophilic surface: 104.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.