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PUBCHEM-ZINC00513078

 MMsINC code: MMs02696775
Type: Neutral
Formula: C15H23N3O
SMILES:   OC(CNc1nc2c(n1C(CCC)C)cccc2)C
InChI:   InChI=1/C15H23N3O/c1-4-7-11(2)18-14-9-6-5-8-13(14)17-15(18)16-10-12(3)19/h5-6,8-9,11-12,19H,4,7,10H2,1-3H3,(H,16,17)/t11-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=38.6204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.369 g/mol  logS: -3.59287  SlogP: 3.2856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129002  Sterimol/B1: 2.45913  Sterimol/B2: 2.54914  Sterimol/B3: 5.40157
  Sterimol/B4: 9.80717  Sterimol/L: 14.3067 
 
 Surface and Volume Properties
  Accessible surface: 534.626  Positive charged surface: 360.33  Negative charged surface: 174.297  Volume: 279.5
  Hydrophobic surface: 397.788  Hydrophilic surface: 136.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.