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ENAMINE-ZINC03205510

 MMsINC code: MMs01305762
Type: Neutral
Formula: C18H14ClN6+
SMILES:   Clc1nc2c(cc1C1n3c4c([nH+]c3N=C(N1)N)cccc4)cccc2
InChI:   InChI=1/C18H13ClN6/c19-15-11(9-10-5-1-2-6-12(10)21-15)16-23-17(20)24-18-22-13-7-3-4-8-14(13)25(16)18/h1-9,16H,(H3,20,22,23,24)/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-53.0285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.805 g/mol  logS: -5.95157  SlogP: 2.8488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254026  Sterimol/B1: 2.4664  Sterimol/B2: 5.02432  Sterimol/B3: 7.02723
  Sterimol/B4: 7.59861  Sterimol/L: 13.2888 
 
 Surface and Volume Properties
  Accessible surface: 555.424  Positive charged surface: 310.522  Negative charged surface: 240.355  Volume: 310.375
  Hydrophobic surface: 376.522  Hydrophilic surface: 178.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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


MMs01305763
ENAMINE-ZINC03205510