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ENAMINE-ZINC06652794

 MMsINC code: MMs01693230
Type: Neutral
Formula: C19H19N5O2
SMILES:   O(C(=O)c1cc(ccc1)C)Cc1nc(nc(n1)N)Nc1ccc(cc1)C
InChI:   InChI=1/C19H19N5O2/c1-12-6-8-15(9-7-12)21-19-23-16(22-18(20)24-19)11-26-17(25)14-5-3-4-13(2)10-14/h3-10H,11H2,1-2H3,(H3,20,21,22,23,24)

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Potential Energy
Epot(MMFF94)=18.2865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.394 g/mol  logS: -5.92417  SlogP: 3.43764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438552  Sterimol/B1: 3.4403  Sterimol/B2: 3.47439  Sterimol/B3: 4.14643
  Sterimol/B4: 5.78516  Sterimol/L: 20.71 
 
 Surface and Volume Properties
  Accessible surface: 648.904  Positive charged surface: 411.48  Negative charged surface: 237.424  Volume: 335.125
  Hydrophobic surface: 460.483  Hydrophilic surface: 188.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.