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ASINEX-ZINC00850390

 MMsINC code: MMs00192182
Type: Neutral
Formula: C19H16Cl2N5+
SMILES:   Clc1cccc(Cl)c1CN(Cc1ccccc1)c1ncnc2[nH+]c[nH]c12
InChI:   InChI=1/C19H15Cl2N5/c20-15-7-4-8-16(21)14(15)10-26(9-13-5-2-1-3-6-13)19-17-18(23-11-22-17)24-12-25-19/h1-8,11-12H,9-10H2,(H,22,23,24,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.278 g/mol  logS: -6.6906  SlogP: 4.8184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246384  Sterimol/B1: 2.46181  Sterimol/B2: 4.06771  Sterimol/B3: 4.77885
  Sterimol/B4: 9.79812  Sterimol/L: 13.3483 
 
 Surface and Volume Properties
  Accessible surface: 561.036  Positive charged surface: 332.109  Negative charged surface: 228.928  Volume: 348.875
  Hydrophobic surface: 425.727  Hydrophilic surface: 135.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00192183
ASINEX-ZINC00850390