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CHEMDIV-ZINC06747826

 MMsINC code: MMs01010143
Type: Neutral
Formula: C18H16N4O2
SMILES:   O(C)c1cc(ccc1)-c1n[nH]c2c1C(N(C)C2=O)c1cccnc1
InChI:   InChI=1/C18H16N4O2/c1-22-17(12-6-4-8-19-10-12)14-15(20-21-16(14)18(22)23)11-5-3-7-13(9-11)24-2/h3-10,17H,1-2H3,(H,20,21)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=100.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.352 g/mol  logS: -3.0917  SlogP: 2.7508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773887  Sterimol/B1: 2.36761  Sterimol/B2: 4.82386  Sterimol/B3: 4.91926
  Sterimol/B4: 6.24964  Sterimol/L: 15.1899 
 
 Surface and Volume Properties
  Accessible surface: 524.664  Positive charged surface: 370.538  Negative charged surface: 154.126  Volume: 299.5
  Hydrophobic surface: 389.196  Hydrophilic surface: 135.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.