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CHEMDIV-ZINC02466473

 MMsINC code: MMs00878386
Type: Neutral
Formula: C19H16ClN4+
SMILES:   Clc1ccc(Nc2n3C=C(C=Cc3[nH+]c2-c2cccnc2)C)cc1
InChI:   InChI=1/C19H15ClN4/c1-13-4-9-17-23-18(14-3-2-10-21-11-14)19(24(17)12-13)22-16-7-5-15(20)6-8-16/h2-12,22H,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.818 g/mol  logS: -4.41119  SlogP: 4.6488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809348  Sterimol/B1: 2.80926  Sterimol/B2: 3.40947  Sterimol/B3: 4.42256
  Sterimol/B4: 9.09007  Sterimol/L: 14.4707 
 
 Surface and Volume Properties
  Accessible surface: 581.327  Positive charged surface: 342.071  Negative charged surface: 239.257  Volume: 319.75
  Hydrophobic surface: 506.344  Hydrophilic surface: 74.983
 
 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


MMs00878387
CHEMDIV-ZINC02466473