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IFLAB-ZINC00071736

 MMsINC code: MMs01972795
Type: Neutral
Formula: C14H19N4+
SMILES:   [NH+]1(CCN(CC1)c1ncnc2c1cc(cc2)C)C
InChI:   InChI=1/C14H18N4/c1-11-3-4-13-12(9-11)14(16-10-15-13)18-7-5-17(2)6-8-18/h3-4,9-10H,5-8H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.334 g/mol  logS: -2.86935  SlogP: 0.27292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853907  Sterimol/B1: 1.969  Sterimol/B2: 2.92735  Sterimol/B3: 3.92617
  Sterimol/B4: 8.90785  Sterimol/L: 13.1893 
 
 Surface and Volume Properties
  Accessible surface: 475.835  Positive charged surface: 381.079  Negative charged surface: 90.7448  Volume: 253.5
  Hydrophobic surface: 354.49  Hydrophilic surface: 121.345
 
 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


MMs01972796
IFLAB-ZINC00071736