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CHEMDIV-ZINC06766046

 MMsINC code: MMs01016688
Type: Neutral
Formula: C18H16N4O3
SMILES:   o1nc(-n2cc3N(C)C(=O)N(C)C(=O)c3c2-c2ccccc2)cc1C
InChI:   InChI=1/C18H16N4O3/c1-11-9-14(19-25-11)22-10-13-15(16(22)12-7-5-4-6-8-12)17(23)21(3)18(24)20(13)2/h4-10H,1-3H3

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Potential Energy
Epot(MMFF94)=73.4588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.351 g/mol  logS: -3.55319  SlogP: 3.08252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372621  Sterimol/B1: 2.75177  Sterimol/B2: 3.10286  Sterimol/B3: 3.17032
  Sterimol/B4: 9.18878  Sterimol/L: 14.9947 
 
 Surface and Volume Properties
  Accessible surface: 558.885  Positive charged surface: 356.752  Negative charged surface: 202.132  Volume: 310.25
  Hydrophobic surface: 468.668  Hydrophilic surface: 90.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.