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PUBCHEM-ZINC01017018

 MMsINC code: MMs02757685
Type: Neutral
Formula: C10H15N3O
SMILES:   O=C(Nc1nc(cc(n1)C)C)C(C)C
InChI:   InChI=1/C10H15N3O/c1-6(2)9(14)13-10-11-7(3)5-8(4)12-10/h5-6H,1-4H3,(H,11,12,13,14)

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Potential Energy
Epot(MMFF94)=6.80599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.25 g/mol  logS: -2.12925  SlogP: 1.68794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042492  Sterimol/B1: 1.98936  Sterimol/B2: 2.96998  Sterimol/B3: 3.05001
  Sterimol/B4: 7.13107  Sterimol/L: 12.8591 
 
 Surface and Volume Properties
  Accessible surface: 433.668  Positive charged surface: 299.76  Negative charged surface: 133.908  Volume: 198.5
  Hydrophobic surface: 328.649  Hydrophilic surface: 105.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.