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ENAMINE-ZINC03348878

 MMsINC code: MMs01388217
Type: Neutral
Formula: C16H15N5O2
SMILES:   O=C1NC(=O)N(c2nc([nH]c12)-c1ccc(cc1)C#N)CCCC
InChI:   InChI=1/C16H15N5O2/c1-2-3-8-21-14-12(15(22)20-16(21)23)18-13(19-14)11-6-4-10(9-17)5-7-11/h4-7H,2-3,8H2,1H3,(H,18,19)(H,20,22,23)

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Potential Energy
Epot(MMFF94)=-4.29936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.329 g/mol  logS: -4.9811  SlogP: 2.41828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395853  Sterimol/B1: 2.10004  Sterimol/B2: 2.39775  Sterimol/B3: 4.06577
  Sterimol/B4: 9.24264  Sterimol/L: 15.8236 
 
 Surface and Volume Properties
  Accessible surface: 561.131  Positive charged surface: 334.757  Negative charged surface: 226.373  Volume: 286.5
  Hydrophobic surface: 308.912  Hydrophilic surface: 252.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.