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IBS-ZINC00231570

 MMsINC code: MMs01733246
Type: Neutral
Formula: C12H14ClN2O+
SMILES:   Clc1n(C)c([n+](c1)C)C(O)c1ccccc1
InChI:   InChI=1/C12H14ClN2O/c1-14-8-10(13)15(2)12(14)11(16)9-6-4-3-5-7-9/h3-8,11,16H,1-2H3/q+1/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.71 g/mol  logS: -2.16902  SlogP: 2.3986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200714  Sterimol/B1: 2.44675  Sterimol/B2: 3.95319  Sterimol/B3: 4.19538
  Sterimol/B4: 6.40868  Sterimol/L: 11.4135 
 
 Surface and Volume Properties
  Accessible surface: 427.227  Positive charged surface: 263.079  Negative charged surface: 164.148  Volume: 224.25
  Hydrophobic surface: 327.812  Hydrophilic surface: 99.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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.