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APOLLO-ZINC00874663

 MMsINC code: MMs00048924
Type: Neutral
Formula: C11H12N2O2
SMILES:   OC(=O)CCCn1c2c(nc1)cccc2
InChI:   InChI=1/C11H12N2O2/c14-11(15)6-3-7-13-8-12-9-4-1-2-5-10(9)13/h1-2,4-5,8H,3,6-7H2,(H,14,15)

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Potential Energy
Epot(MMFF94)=15.7369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.229 g/mol  logS: -1.77812  SlogP: 2.1675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747543  Sterimol/B1: 3.2188  Sterimol/B2: 3.23918  Sterimol/B3: 3.52721
  Sterimol/B4: 5.74239  Sterimol/L: 13.4766 
 
 Surface and Volume Properties
  Accessible surface: 421.012  Positive charged surface: 264.276  Negative charged surface: 156.736  Volume: 197.5
  Hydrophobic surface: 291.368  Hydrophilic surface: 129.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00048925
APOLLO-ZINC00874663