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KEYORGANICS-ZINC04108370

 MMsINC code: MMs02124012
Type: Neutral
Formula: C17H20N4O2
SMILES:   O(c1cc(NC(=O)CN2CCCCC2)ccc1)c1nccnc1
InChI:   InChI=1/C17H20N4O2/c22-16(13-21-9-2-1-3-10-21)20-14-5-4-6-15(11-14)23-17-12-18-7-8-19-17/h4-8,11-12H,1-3,9-10,13H2,(H,20,22)

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Potential Energy
Epot(MMFF94)=106.931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.373 g/mol  logS: -1.8167  SlogP: 2.6933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808097  Sterimol/B1: 2.097  Sterimol/B2: 2.39442  Sterimol/B3: 5.05234
  Sterimol/B4: 7.94397  Sterimol/L: 16.7932 
 
 Surface and Volume Properties
  Accessible surface: 589.982  Positive charged surface: 465.709  Negative charged surface: 124.273  Volume: 303.5
  Hydrophobic surface: 528.161  Hydrophilic surface: 61.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02124013
KEYORGANICS-ZINC04108370