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IBS-ZINC00477449

 MMsINC code: MMs01736472
Type: Neutral
Formula: C18H18N4O3
SMILES:   O(c1ccc(cc1)C(OC)=O)c1nc(nc(c1)C)-n1nc(cc1C)C
InChI:   InChI=1/C18H18N4O3/c1-11-10-16(20-18(19-11)22-13(3)9-12(2)21-22)25-15-7-5-14(6-8-15)17(23)24-4/h5-10H,1-4H3

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Potential Energy
Epot(MMFF94)=101.81 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.367 g/mol  logS: -4.45926  SlogP: 3.16646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895204  Sterimol/B1: 2.4537  Sterimol/B2: 3.14111  Sterimol/B3: 4.37907
  Sterimol/B4: 9.64576  Sterimol/L: 15.3194 
 
 Surface and Volume Properties
  Accessible surface: 606.596  Positive charged surface: 394.024  Negative charged surface: 212.572  Volume: 319.375
  Hydrophobic surface: 517.927  Hydrophilic surface: 88.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.