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CHEMDIV-ZINC00201206

 MMsINC code: MMs00838487
Type: Neutral
Formula: C19H16ClN4+
SMILES:   ClC=1C=Cc2[nH+]c(-c3ncccc3)c(n2C=1)Nc1ccccc1C
InChI:   InChI=1/C19H15ClN4/c1-13-6-2-3-7-15(13)22-19-18(16-8-4-5-11-21-16)23-17-10-9-14(20)12-24(17)19/h2-12,22H,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.818 g/mol  logS: -4.62005  SlogP: 4.58912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107697  Sterimol/B1: 2.14201  Sterimol/B2: 2.26364  Sterimol/B3: 5.59249
  Sterimol/B4: 9.79215  Sterimol/L: 14.253 
 
 Surface and Volume Properties
  Accessible surface: 569.556  Positive charged surface: 325.387  Negative charged surface: 244.169  Volume: 321.375
  Hydrophobic surface: 510.656  Hydrophilic surface: 58.9
 
 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


MMs00838488
CHEMDIV-ZINC00201206