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ASINEX-ZINC04036571

 MMsINC code: MMs00297831
Type: Neutral
Formula: C13H16N4O2
SMILES:   O=[N+]([O-])c1c2c(nccc2)c(NCCCCN)cc1
InChI:   InChI=1/C13H16N4O2/c14-7-1-2-8-15-11-5-6-12(17(18)19)10-4-3-9-16-13(10)11/h3-6,9,15H,1-2,7-8,14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.297 g/mol  logS: -2.65501  SlogP: 2.2938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142233  Sterimol/B1: 2.35643  Sterimol/B2: 2.52674  Sterimol/B3: 3.10954
  Sterimol/B4: 7.06454  Sterimol/L: 16.13 
 
 Surface and Volume Properties
  Accessible surface: 499.022  Positive charged surface: 328.616  Negative charged surface: 165.281  Volume: 246.375
  Hydrophobic surface: 323.61  Hydrophilic surface: 175.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00297832
ASINEX-ZINC04036571