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NCID-ZINC01561237

 MMsINC code: MMs02223442
Type: Neutral
Formula: C10H12N2O3
SMILES:   O(C(=O)c1[nH]c2c(n(OC)cc2)c1)CC
InChI:   InChI=1/C10H12N2O3/c1-3-15-10(13)8-6-9-7(11-8)4-5-12(9)14-2/h4-6,11H,3H2,1-2H3

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Potential Energy
Epot(MMFF94)=23.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.217 g/mol  logS: -0.97545  SlogP: 1.2045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120378  Sterimol/B1: 2.37547  Sterimol/B2: 2.37632  Sterimol/B3: 3.95503
  Sterimol/B4: 4.35011  Sterimol/L: 15.2622 
 
 Surface and Volume Properties
  Accessible surface: 432.54  Positive charged surface: 281.241  Negative charged surface: 151.299  Volume: 196.75
  Hydrophobic surface: 307.082  Hydrophilic surface: 125.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.