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ENAMINE-ZINC02639040

 MMsINC code: MMs01267750
Type: Neutral
Formula: C14H13N3O
SMILES:   OC(Cn1nnc2c1cccc2)c1ccccc1
InChI:   InChI=1/C14H13N3O/c18-14(11-6-2-1-3-7-11)10-17-13-9-5-4-8-12(13)15-16-17/h1-9,14,18H,10H2/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=56.8657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.278 g/mol  logS: -2.61603  SlogP: 2.5268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303543  Sterimol/B1: 2.58989  Sterimol/B2: 3.30791  Sterimol/B3: 3.47326
  Sterimol/B4: 5.15613  Sterimol/L: 14.5654 
 
 Surface and Volume Properties
  Accessible surface: 459.176  Positive charged surface: 228.916  Negative charged surface: 230.261  Volume: 231.375
  Hydrophobic surface: 366.498  Hydrophilic surface: 92.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.