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NCID-ZINC05479641

 MMsINC code: MMs02465280
Type: Neutral
Formula: C15H18N6O
SMILES:   o1cccc1CNc1nc(N2CCCCC2)c2[nH]cnc2n1
InChI:   InChI=1/C15H18N6O/c1-2-6-21(7-3-1)14-12-13(18-10-17-12)19-15(20-14)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)=34.5362 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: 0.0467947  Sterimol/B1: 2.95475  Sterimol/B2: 3.67301  Sterimol/B3: 3.79758
  Sterimol/B4: 7.84605  Sterimol/L: 15.3754 
 
 Surface and Volume Properties
  Accessible surface: 548.756  Positive charged surface: 392.545  Negative charged surface: 156.212  Volume: 280.875
  Hydrophobic surface: 421.832  Hydrophilic surface: 126.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.