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ENAMINE-ZINC06549387

 MMsINC code: MMs01670593
Type: Neutral
Formula: C18H18N4O2
SMILES:   O=C(NNC(=O)c1n2c(nc1C)C=CC=C2)c1ccc(cc1C)C
InChI:   InChI=1/C18H18N4O2/c1-11-7-8-14(12(2)10-11)17(23)20-21-18(24)16-13(3)19-15-6-4-5-9-22(15)16/h4-10H,1-3H3,(H,20,23)(H,21,24)

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Potential Energy
Epot(MMFF94)=89.3037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.368 g/mol  logS: -4.22839  SlogP: 2.38066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834893  Sterimol/B1: 2.94827  Sterimol/B2: 4.89634  Sterimol/B3: 5.24405
  Sterimol/B4: 5.58861  Sterimol/L: 17.8212 
 
 Surface and Volume Properties
  Accessible surface: 590.598  Positive charged surface: 332.848  Negative charged surface: 257.749  Volume: 309.625
  Hydrophobic surface: 493.889  Hydrophilic surface: 96.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.