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ENAMINE-ZINC06590236

 MMsINC code: MMs01681385
Type: Neutral
Formula: C18H15N5O2
SMILES:   O(Cc1ccc(cc1)C#N)C(=O)C(n1nnnc1)Cc1ccccc1
InChI:   InChI=1/C18H15N5O2/c19-11-15-6-8-16(9-7-15)12-25-18(24)17(23-13-20-21-22-23)10-14-4-2-1-3-5-14/h1-9,13,17H,10,12H2/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=58.5487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.351 g/mol  logS: -3.58584  SlogP: 2.43385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777859  Sterimol/B1: 3.02385  Sterimol/B2: 3.79815  Sterimol/B3: 5.17109
  Sterimol/B4: 5.20001  Sterimol/L: 18.4035 
 
 Surface and Volume Properties
  Accessible surface: 583.583  Positive charged surface: 293.215  Negative charged surface: 261.015  Volume: 314.25
  Hydrophobic surface: 428.879  Hydrophilic surface: 154.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.