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ASINEX-ZINC04902390

 MMsINC code: MMs00399378
Type: Neutral
Formula: C19H20ClN6+
SMILES:   Clc1ccc(cc1)-c1nn2c(N=C(C=C2NCCCn2cc[nH+]c2)C)c1
InChI:   InChI=1/C19H19ClN6/c1-14-11-18(22-7-2-9-25-10-8-21-13-25)26-19(23-14)12-17(24-26)15-3-5-16(20)6-4-15/h3-6,8,10-13,22H,2,7,9H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.864 g/mol  logS: -4.63172  SlogP: 3.6698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280062  Sterimol/B1: 1.969  Sterimol/B2: 3.51895  Sterimol/B3: 3.65074
  Sterimol/B4: 13.0137  Sterimol/L: 17.0928 
 
 Surface and Volume Properties
  Accessible surface: 676.921  Positive charged surface: 446.683  Negative charged surface: 230.238  Volume: 353.5
  Hydrophobic surface: 518.611  Hydrophilic surface: 158.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs00399379
ASINEX-ZINC04902390