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CHEMDIV-ZINC03896473

 MMsINC code: MMs00917923
Type: Neutral
Formula: C17H18ClN4+
SMILES:   Clc1ccc(cc1)-c1[nH+]c2n(C=CN=C2)c1NC1CCCC1
InChI:   InChI=1/C17H17ClN4/c18-13-7-5-12(6-8-13)16-17(20-14-3-1-2-4-14)22-10-9-19-11-15(22)21-16/h5-11,14,20H,1-4H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.812 g/mol  logS: -4.17269  SlogP: 3.8378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826225  Sterimol/B1: 2.51424  Sterimol/B2: 3.99193  Sterimol/B3: 4.22268
  Sterimol/B4: 7.98848  Sterimol/L: 13.9809 
 
 Surface and Volume Properties
  Accessible surface: 547.383  Positive charged surface: 369.995  Negative charged surface: 177.388  Volume: 300
  Hydrophobic surface: 442.485  Hydrophilic surface: 104.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules


MMs00917924
CHEMDIV-ZINC03896473