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CHEMDIV-ZINC02476618

 MMsINC code: MMs00879827
Type: Neutral
Formula: C13H12N2O
SMILES:   O=C1c2c(nc3c(cccc3)c2N)CCC1
InChI:   InChI=1/C13H12N2O/c14-13-8-4-1-2-5-9(8)15-10-6-3-7-11(16)12(10)13/h1-2,4-5H,3,6-7H2,(H2,14,15)

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Potential Energy
Epot(MMFF94)=66.3231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.252 g/mol  logS: -2.41969  SlogP: 2.33597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289199  Sterimol/B1: 2.87246  Sterimol/B2: 2.98568  Sterimol/B3: 4.28727
  Sterimol/B4: 4.5612  Sterimol/L: 12.1585 
 
 Surface and Volume Properties
  Accessible surface: 395.334  Positive charged surface: 253.953  Negative charged surface: 137.62  Volume: 204.875
  Hydrophobic surface: 304.217  Hydrophilic surface: 91.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.