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NCID-ZINC04876734

 MMsINC code: MMs02411004
Type: Neutral
Formula: C19H17N3O
SMILES:   O=C1NC(=NC2=C1C(C(C2)c1ccccc1)c1ccccc1)N
InChI:   InChI=1/C19H17N3O/c20-19-21-15-11-14(12-7-3-1-4-8-12)16(17(15)18(23)22-19)13-9-5-2-6-10-13/h1-10,14,16H,11H2,(H3,20,21,22,23)/t14-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=40.0274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.365 g/mol  logS: -4.36082  SlogP: 2.6563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196329  Sterimol/B1: 3.47112  Sterimol/B2: 3.8135  Sterimol/B3: 4.3366
  Sterimol/B4: 8.38094  Sterimol/L: 13.9143 
 
 Surface and Volume Properties
  Accessible surface: 533.029  Positive charged surface: 313.178  Negative charged surface: 219.851  Volume: 293.375
  Hydrophobic surface: 378.241  Hydrophilic surface: 154.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.