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IBS-ZINC04744652

 MMsINC code: MMs01891407
Type: Tautomer
Formula: C17H16N4
SMILES:   n1c2c(nc3n(c4c(cc(cc4)C)c13)CCN)cccc2
InChI:   InChI=1/C17H16N4/c1-11-6-7-15-12(10-11)16-17(21(15)9-8-18)20-14-5-3-2-4-13(14)19-16/h2-7,10H,8-9,18H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.343 g/mol  logS: -4.55837  SlogP: 3.27122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324923  Sterimol/B1: 2.24842  Sterimol/B2: 2.53648  Sterimol/B3: 2.91635
  Sterimol/B4: 9.67247  Sterimol/L: 14.5539 
 
 Surface and Volume Properties
  Accessible surface: 526.432  Positive charged surface: 336.408  Negative charged surface: 184.395  Volume: 272.625
  Hydrophobic surface: 417.347  Hydrophilic surface: 109.085
 
 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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Parent related molecule:


MMs01891406
IBS-ZINC04744652