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OAKWOOD-ZINC04294517

 MMsINC code: MMs02552171
Type: Ionized
Formula: C13H16N3O2-
SMILES:   O=C([O-])c1c2c(nc(c1)C)n(nc2C)CCCC
InChI:   InChI=1/C13H17N3O2/c1-4-5-6-16-12-11(9(3)15-16)10(13(17)18)7-8(2)14-12/h7H,4-6H2,1-3H3,(H,17,18)/p-1

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Potential Energy
Epot(MMFF94)=30.1029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.29 g/mol  logS: -3.44136  SlogP: 1.47814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690067  Sterimol/B1: 2.17614  Sterimol/B2: 4.13243  Sterimol/B3: 5.43656
  Sterimol/B4: 5.7262  Sterimol/L: 14.3403 
 
 Surface and Volume Properties
  Accessible surface: 491.198  Positive charged surface: 318.533  Negative charged surface: 166.877  Volume: 240.375
  Hydrophobic surface: 377.347  Hydrophilic surface: 113.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02552170
OAKWOOD-ZINC04294517