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CHEMDIV-ZINC00174021

 MMsINC code: MMs00835569
Type: Tautomer
Formula: C19H15N5+2
SMILES:   [nH+]1c2c([nH]c1-c1nc(ccc1)-c1[nH+]c3c([nH]1)cccc3)cccc2
InChI:   InChI=1/C19H13N5/c1-2-7-13-12(6-1)21-18(22-13)16-10-5-11-17(20-16)19-23-14-8-3-4-9-15(14)24-19/h1-11H,(H,21,22)(H,23,24)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.364 g/mol  logS: -6.22628  SlogP: 3.0064  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.07449e-06  Sterimol/B1: 2.10086  Sterimol/B2: 2.11573  Sterimol/B3: 2.45572
  Sterimol/B4: 8.50603  Sterimol/L: 18.1997 
 
 Surface and Volume Properties
  Accessible surface: 567.302  Positive charged surface: 349.813  Negative charged surface: 217.489  Volume: 303.875
  Hydrophobic surface: 419.859  Hydrophilic surface: 147.443
 
 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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Parent related molecule:


MMs00835568
CHEMDIV-ZINC00174021