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COMGENEX-ZINC06688290

 MMsINC code: MMs01183216
Type: Tautomer
Formula: C14H17Cl2N3+2
SMILES:   Clc1cc(Cl)ccc1Cn1cc[nH+]c1C[NH2+]C1CC1
InChI:   InChI=1/C14H15Cl2N3/c15-11-2-1-10(13(16)7-11)9-19-6-5-17-14(19)8-18-12-3-4-12/h1-2,5-7,12,18H,3-4,8-9H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.217 g/mol  logS: -3.19551  SlogP: 2.4159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187043  Sterimol/B1: 3.28465  Sterimol/B2: 3.5785  Sterimol/B3: 3.89829
  Sterimol/B4: 9.24142  Sterimol/L: 12.0323 
 
 Surface and Volume Properties
  Accessible surface: 512.499  Positive charged surface: 320.533  Negative charged surface: 191.966  Volume: 281.125
  Hydrophobic surface: 371.871  Hydrophilic surface: 140.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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:


MMs01183215
COMGENEX-ZINC06688290