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KEYORGANICS-ZINC01384439

 MMsINC code: MMs02095341
Type: Neutral
Formula: C12H13N3O
SMILES:   O=C1N2C(=Nc3ncccc13)CCCCC2
InChI:   InChI=1/C12H13N3O/c16-12-9-5-4-7-13-11(9)14-10-6-2-1-3-8-15(10)12/h4-5,7H,1-3,6,8H2

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Potential Energy
Epot(MMFF94)=26.6913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.256 g/mol  logS: -1.77465  SlogP: 2.1414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723668  Sterimol/B1: 2.65546  Sterimol/B2: 3.3216  Sterimol/B3: 4.00658
  Sterimol/B4: 4.20855  Sterimol/L: 12.3068 
 
 Surface and Volume Properties
  Accessible surface: 398.682  Positive charged surface: 279.768  Negative charged surface: 118.914  Volume: 204.375
  Hydrophobic surface: 322.022  Hydrophilic surface: 76.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.