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NCID-ZINC01727777

 MMsINC code: MMs02351296
Type: Neutral
Formula: C10H12N2O3
SMILES:   OC(=O)C(N)CCC(=O)c1ncccc1
InChI:   InChI=1/C10H12N2O3/c11-7(10(14)15)4-5-9(13)8-3-1-2-6-12-8/h1-3,6-7H,4-5,11H2,(H,14,15)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=50.3027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.217 g/mol  logS: -0.35546  SlogP: 0.4564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465705  Sterimol/B1: 2.89247  Sterimol/B2: 2.92653  Sterimol/B3: 3.13024
  Sterimol/B4: 4.68619  Sterimol/L: 14.0009 
 
 Surface and Volume Properties
  Accessible surface: 421.637  Positive charged surface: 271.888  Negative charged surface: 149.749  Volume: 194.625
  Hydrophobic surface: 231.127  Hydrophilic surface: 190.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.