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MAYBRIDGE-ZINC04369041

 MMsINC code: MMs02171833
Type: Neutral
Formula: C13H16N5+
SMILES:   [NH+]1(CCCC1)\C=C\c1nnnn1-c1ccccc1
InChI:   InChI=1/C13H15N5/c1-2-6-12(7-3-1)18-13(14-15-16-18)8-11-17-9-4-5-10-17/h1-3,6-8,11H,4-5,9-10H2/p+1/b11-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.306 g/mol  logS: -1.55716  SlogP: 0.3117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593014  Sterimol/B1: 2.67587  Sterimol/B2: 3.55216  Sterimol/B3: 3.57732
  Sterimol/B4: 7.16481  Sterimol/L: 14.63 
 
 Surface and Volume Properties
  Accessible surface: 483.34  Positive charged surface: 294.689  Negative charged surface: 154.016  Volume: 242.875
  Hydrophobic surface: 413.032  Hydrophilic surface: 70.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs02171834
MAYBRIDGE-ZINC04369041