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CHEMDIV-ZINC06721200

 MMsINC code: MMs01000723
Type: Neutral
Formula: C15H15N3O2
SMILES:   O=C1N(c2cccc(C)c2C)C(=O)CC1n1ccnc1
InChI:   InChI=1/C15H15N3O2/c1-10-4-3-5-12(11(10)2)18-14(19)8-13(15(18)20)17-7-6-16-9-17/h3-7,9,13H,8H2,1-2H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=63.1073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.304 g/mol  logS: -2.82601  SlogP: 2.10004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897724  Sterimol/B1: 2.93779  Sterimol/B2: 3.1673  Sterimol/B3: 4.95586
  Sterimol/B4: 5.60332  Sterimol/L: 14.8951 
 
 Surface and Volume Properties
  Accessible surface: 483.323  Positive charged surface: 281.52  Negative charged surface: 201.803  Volume: 258.125
  Hydrophobic surface: 384.3  Hydrophilic surface: 99.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.