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ENAMINE-ZINC04015161

 MMsINC code: MMs01530659
Type: Neutral
Formula: C15H17N5O2
SMILES:   O(C)c1cc(ccc1OC)CCNc1ncnc2[nH]ncc12
InChI:   InChI=1/C15H17N5O2/c1-21-12-4-3-10(7-13(12)22-2)5-6-16-14-11-8-19-20-15(11)18-9-17-14/h3-4,7-9H,5-6H2,1-2H3,(H2,16,17,18,19,20)

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Potential Energy
Epot(MMFF94)=80.3904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.334 g/mol  logS: -3.37281  SlogP: 2.02467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840262  Sterimol/B1: 2.15171  Sterimol/B2: 4.36156  Sterimol/B3: 4.41158
  Sterimol/B4: 7.28792  Sterimol/L: 17.5204 
 
 Surface and Volume Properties
  Accessible surface: 563.171  Positive charged surface: 444.499  Negative charged surface: 112.66  Volume: 282.125
  Hydrophobic surface: 401.492  Hydrophilic surface: 161.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.