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IBS-ZINC00547343

 MMsINC code: MMs01752912
Type: Neutral
Formula: C21H19N5+2
SMILES:   [nH+]1c2c(n(C)c1-c1ccc(cc1)-c1[nH+]c3c(n1C)ccnc3)cccc2
InChI:   InChI=1/C21H17N5/c1-25-18-6-4-3-5-16(18)23-20(25)14-7-9-15(10-8-14)21-24-17-13-22-12-11-19(17)26(21)2/h3-13H,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.418 g/mol  logS: -6.0767  SlogP: 3.7456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200247  Sterimol/B1: 2.03177  Sterimol/B2: 2.89816  Sterimol/B3: 3.48767
  Sterimol/B4: 6.75512  Sterimol/L: 19.6348 
 
 Surface and Volume Properties
  Accessible surface: 608.457  Positive charged surface: 453.95  Negative charged surface: 154.507  Volume: 340.625
  Hydrophobic surface: 445.984  Hydrophilic surface: 162.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  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


MMs01752913
IBS-ZINC00547343