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CHEMDIV-ZINC00119426

 MMsINC code: MMs00833791
Type: Neutral
Formula: C17H16N4
SMILES:   n1c(nc2c(cccc2)c1N1CCCC1)-c1cccnc1
InChI:   InChI=1/C17H16N4/c1-2-8-15-14(7-1)17(21-10-3-4-11-21)20-16(19-15)13-6-5-9-18-12-13/h1-2,5-9,12H,3-4,10-11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.343 g/mol  logS: -4.35299  SlogP: 3.292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697087  Sterimol/B1: 3.28664  Sterimol/B2: 3.36076  Sterimol/B3: 3.47009
  Sterimol/B4: 8.71294  Sterimol/L: 12.8371 
 
 Surface and Volume Properties
  Accessible surface: 504.447  Positive charged surface: 350.28  Negative charged surface: 146.066  Volume: 275.5
  Hydrophobic surface: 449.986  Hydrophilic surface: 54.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.