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ENAMINE-ZINC03213790

 MMsINC code: MMs01308563
Type: Neutral
Formula: C14H19N5O
SMILES:   O=C(Nc1n(nc(c1)C)-c1nc(cc(n1)C)C)C(C)C
InChI:   InChI=1/C14H19N5O/c1-8(2)13(20)17-12-7-11(5)18-19(12)14-15-9(3)6-10(4)16-14/h6-8H,1-5H3,(H,17,20)

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Potential Energy
Epot(MMFF94)=75.6361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.34 g/mol  logS: -2.90781  SlogP: 2.18206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369854  Sterimol/B1: 2.10093  Sterimol/B2: 2.49977  Sterimol/B3: 3.51514
  Sterimol/B4: 10.2241  Sterimol/L: 14.3311 
 
 Surface and Volume Properties
  Accessible surface: 531.998  Positive charged surface: 345.376  Negative charged surface: 186.623  Volume: 272.375
  Hydrophobic surface: 434.059  Hydrophilic surface: 97.939
 
 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: no related molecules available.