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COMGENEX-ZINC06689460

 MMsINC code: MMs01184585
Type: Neutral
Formula: C17H16ClN3
SMILES:   Clc1cc(ccc1)Cn1ccnc1CNc1ccccc1
InChI:   InChI=1/C17H16ClN3/c18-15-6-4-5-14(11-15)13-21-10-9-19-17(21)12-20-16-7-2-1-3-8-16/h1-11,20H,12-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.789 g/mol  logS: -3.78148  SlogP: 4.7297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120889  Sterimol/B1: 3.45957  Sterimol/B2: 3.64579  Sterimol/B3: 4.9779
  Sterimol/B4: 5.74787  Sterimol/L: 13.2447 
 
 Surface and Volume Properties
  Accessible surface: 505.313  Positive charged surface: 294.544  Negative charged surface: 210.769  Volume: 291.375
  Hydrophobic surface: 448.668  Hydrophilic surface: 56.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01184586
COMGENEX-ZINC06689460