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ENAMINE-ZINC06589600

 MMsINC code: MMs01680681
Type: Neutral
Formula: C17H18N4O3
SMILES:   o1nc(cc1NC(=O)CN1C=Nc2c(cccc2)C1=O)C(C)(C)C
InChI:   InChI=1/C17H18N4O3/c1-17(2,3)13-8-15(24-20-13)19-14(22)9-21-10-18-12-7-5-4-6-11(12)16(21)23/h4-8,10H,9H2,1-3H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=66.0105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.356 g/mol  logS: -3.85448  SlogP: 2.7264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571124  Sterimol/B1: 2.6392  Sterimol/B2: 3.97563  Sterimol/B3: 4.46959
  Sterimol/B4: 5.00618  Sterimol/L: 18.0548 
 
 Surface and Volume Properties
  Accessible surface: 580.749  Positive charged surface: 360.468  Negative charged surface: 220.28  Volume: 306.625
  Hydrophobic surface: 378.853  Hydrophilic surface: 201.896
 
 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.