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CHEMDIV-ZINC06747789

 MMsINC code: MMs01010106
Type: Neutral
Formula: C18H15N3O2
SMILES:   Oc1cc(ccc1)C1N(C)C(=O)c2[nH]nc(c12)-c1ccccc1
InChI:   InChI=1/C18H15N3O2/c1-21-17(12-8-5-9-13(22)10-12)14-15(11-6-3-2-4-7-11)19-20-16(14)18(21)23/h2-10,17,22H,1H3,(H,19,20)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=80.3249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.337 g/mol  logS: -3.93751  SlogP: 3.0528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209669  Sterimol/B1: 2.61089  Sterimol/B2: 5.37911  Sterimol/B3: 5.44376
  Sterimol/B4: 5.86841  Sterimol/L: 13.1301 
 
 Surface and Volume Properties
  Accessible surface: 513.794  Positive charged surface: 312.381  Negative charged surface: 201.414  Volume: 288.5
  Hydrophobic surface: 359.589  Hydrophilic surface: 154.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.