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IBS-ZINC04104259

 MMsINC code: MMs01880984
Type: Ionized
Formula: C19H16N5O2-
SMILES:   O=C([O-])c1ccccc1/C(=N/C(Nc1nc(c2c(n1)cccc2)C)=N)/C
InChI:   InChI=1/C19H17N5O2/c1-11(13-7-3-4-9-15(13)17(25)26)21-18(20)24-19-22-12(2)14-8-5-6-10-16(14)23-19/h3-10H,1-2H3,(H,25,26)(H2,20,22,23,24)/p-1/b21-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.5483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.37 g/mol  logS: -5.93959  SlogP: 2.15759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304036  Sterimol/B1: 2.10304  Sterimol/B2: 3.04241  Sterimol/B3: 3.53048
  Sterimol/B4: 7.44119  Sterimol/L: 17.8329 
 
 Surface and Volume Properties
  Accessible surface: 590.669  Positive charged surface: 329.199  Negative charged surface: 256.529  Volume: 323.25
  Hydrophobic surface: 441.215  Hydrophilic surface: 149.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  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:


MMs01880983
IBS-ZINC04104259