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CHEMBRIDGE-ZINC00319796

 MMsINC code: MMs00608423
Type: Neutral
Formula: C14H17N4+
SMILES:   [nH+]1c2c(n(C)c1Cn1nc(cc1C)C)cccc2
InChI:   InChI=1/C14H16N4/c1-10-8-11(2)18(16-10)9-14-15-12-6-4-5-7-13(12)17(14)3/h4-8H,9H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.318 g/mol  logS: -2.23075  SlogP: 2.47964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127079  Sterimol/B1: 2.28711  Sterimol/B2: 2.35865  Sterimol/B3: 4.89403
  Sterimol/B4: 6.70356  Sterimol/L: 13.1684 
 
 Surface and Volume Properties
  Accessible surface: 483.22  Positive charged surface: 330.436  Negative charged surface: 152.785  Volume: 250.875
  Hydrophobic surface: 402.832  Hydrophilic surface: 80.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs00608424
CHEMBRIDGE-ZINC00319796