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IBS-ZINC02200425

 MMsINC code: MMs01800326
Type: Neutral
Formula: C13H17N4+
SMILES:   [NH2+]1CCN(CC1)c1nc(nc2c1cccc2)C
InChI:   InChI=1/C13H16N4/c1-10-15-12-5-3-2-4-11(12)13(16-10)17-8-6-14-7-9-17/h2-5,14H,6-9H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.307 g/mol  logS: -2.25677  SlogP: 0.32162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965274  Sterimol/B1: 2.14406  Sterimol/B2: 3.33534  Sterimol/B3: 3.5552
  Sterimol/B4: 8.7999  Sterimol/L: 12.0267 
 
 Surface and Volume Properties
  Accessible surface: 458.543  Positive charged surface: 349.065  Negative charged surface: 105.283  Volume: 236
  Hydrophobic surface: 355.083  Hydrophilic surface: 103.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs01800327
IBS-ZINC02200425