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CHEMBLOCK-ZINC04632330

 MMsINC code: MMs00567406
Type: Neutral
Formula: C19H16ClN4+
SMILES:   Clc1ccc(Nc2n3C=C(C=Cc3[nH+]c2-c2ncccc2)C)cc1
InChI:   InChI=1/C19H15ClN4/c1-13-5-10-17-23-18(16-4-2-3-11-21-16)19(24(17)12-13)22-15-8-6-14(20)7-9-15/h2-12,22H,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.818 g/mol  logS: -4.37999  SlogP: 4.6488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698352  Sterimol/B1: 2.33968  Sterimol/B2: 3.73024  Sterimol/B3: 4.56602
  Sterimol/B4: 8.98959  Sterimol/L: 14.2365 
 
 Surface and Volume Properties
  Accessible surface: 583.024  Positive charged surface: 338.966  Negative charged surface: 244.059  Volume: 319
  Hydrophobic surface: 518.469  Hydrophilic surface: 64.555
 
 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


MMs00567407
CHEMBLOCK-ZINC04632330