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NCID-ZINC05699447

 MMsINC code: MMs02486228
Type: Neutral
Formula: C15H18N6O
SMILES:   o1cccc1CNc1nc(nc2[nH]cnc12)N1CCCCC1
InChI:   InChI=1/C15H18N6O/c1-2-6-21(7-3-1)15-19-13(12-14(20-15)18-10-17-12)16-9-11-5-4-8-22-11/h4-5,8,10H,1-3,6-7,9H2,(H2,16,17,18,19,20)

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Potential Energy
Epot(MMFF94)=62.6939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.35 g/mol  logS: -4.38243  SlogP: 2.8147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047648  Sterimol/B1: 2.92214  Sterimol/B2: 3.12546  Sterimol/B3: 3.62614
  Sterimol/B4: 8.58889  Sterimol/L: 15.6501 
 
 Surface and Volume Properties
  Accessible surface: 550.91  Positive charged surface: 408.814  Negative charged surface: 142.096  Volume: 284.375
  Hydrophobic surface: 431.054  Hydrophilic surface: 119.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.