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PUBCHEM-ZINC01556561

 MMsINC code: MMs02814365
Type: Neutral
Formula: C14H16N4
SMILES:   n1cnc2c(CN(CC2)Cc2ccccc2)c1N
InChI:   InChI=1/C14H16N4/c15-14-12-9-18(7-6-13(12)16-10-17-14)8-11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H2,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.31 g/mol  logS: -2.29602  SlogP: 2.14987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128266  Sterimol/B1: 2.93909  Sterimol/B2: 4.07773  Sterimol/B3: 4.18611
  Sterimol/B4: 5.6225  Sterimol/L: 13.2983 
 
 Surface and Volume Properties
  Accessible surface: 461.073  Positive charged surface: 327.315  Negative charged surface: 133.759  Volume: 239.625
  Hydrophobic surface: 330.685  Hydrophilic surface: 130.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02814366
PUBCHEM-ZINC01556561