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COMGENEX-ZINC06688290

 MMsINC code: MMs01183217
Type: Ionized
Formula: C14H16Cl2N3+
SMILES:   Clc1cc(Cl)ccc1Cn1ccnc1C[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+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.209 g/mol  logS: -3.2199  SlogP: 2.9968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171373  Sterimol/B1: 2.99087  Sterimol/B2: 3.83617  Sterimol/B3: 4.64709
  Sterimol/B4: 8.62701  Sterimol/L: 12.2016 
 
 Surface and Volume Properties
  Accessible surface: 518.954  Positive charged surface: 297.677  Negative charged surface: 221.277  Volume: 276.125
  Hydrophobic surface: 425.575  Hydrophilic surface: 93.379
 
 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:


MMs01183215
COMGENEX-ZINC06688290