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COMGENEX-ZINC06688776

 MMsINC code: MMs01183792
Type: Ionized
Formula: C14H17ClN3+
SMILES:   Clc1cc(ccc1)Cn1ccnc1C[NH2+]C1CC1
InChI:   InChI=1/C14H16ClN3/c15-12-3-1-2-11(8-12)10-18-7-6-16-14(18)9-17-13-4-5-13/h1-3,6-8,13,17H,4-5,9-10H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.764 g/mol  logS: -2.48561  SlogP: 2.3434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148064  Sterimol/B1: 2.41589  Sterimol/B2: 5.02167  Sterimol/B3: 5.03924
  Sterimol/B4: 7.2803  Sterimol/L: 12.192 
 
 Surface and Volume Properties
  Accessible surface: 505.707  Positive charged surface: 315.43  Negative charged surface: 190.277  Volume: 264.125
  Hydrophobic surface: 404.923  Hydrophilic surface: 100.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs01183790
COMGENEX-ZINC06688776