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PUBCHEM-ZINC06471365

 MMsINC code: MMs03752147
Type: Ionized
Formula: C15H17ClN3O+
SMILES:   Clc1cc(ccc1)C[NH2+]CCNC(=O)c1cccnc1
InChI:   InChI=1/C15H16ClN3O/c16-14-5-1-3-12(9-14)10-18-7-8-19-15(20)13-4-2-6-17-11-13/h1-6,9,11,18H,7-8,10H2,(H,19,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.774 g/mol  logS: -2.51761  SlogP: 1.4948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291542  Sterimol/B1: 2.43364  Sterimol/B2: 3.07075  Sterimol/B3: 3.34572
  Sterimol/B4: 5.93181  Sterimol/L: 18.5287 
 
 Surface and Volume Properties
  Accessible surface: 557.938  Positive charged surface: 347.029  Negative charged surface: 210.909  Volume: 280.75
  Hydrophobic surface: 463.145  Hydrophilic surface: 94.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03752146
PUBCHEM-ZINC06471365