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IFLAB-ZINC00205751

 MMsINC code: MMs01977276
Type: Neutral
Formula: C17H15N3O
SMILES:   O=C1Nc2[nH]nc(c2C(C1)c1c2c(ccc1)cccc2)C
InChI:   InChI=1/C17H15N3O/c1-10-16-14(9-15(21)18-17(16)20-19-10)13-8-4-6-11-5-2-3-7-12(11)13/h2-8,14H,9H2,1H3,(H2,18,19,20,21)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=90.9931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.327 g/mol  logS: -4.23379  SlogP: 3.34542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257945  Sterimol/B1: 2.40438  Sterimol/B2: 2.56878  Sterimol/B3: 5.779
  Sterimol/B4: 6.30562  Sterimol/L: 12.6223 
 
 Surface and Volume Properties
  Accessible surface: 472.102  Positive charged surface: 269.474  Negative charged surface: 197.4  Volume: 263.375
  Hydrophobic surface: 336.392  Hydrophilic surface: 135.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.