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NCID-ZINC01647270

 MMsINC code: MMs02287796
Type: Neutral
Formula: C11H12N2O3
SMILES:   OC(=O)C1N(CCC1)C(=O)c1ncccc1
InChI:   InChI=1/C11H12N2O3/c14-10(8-4-1-2-6-12-8)13-7-3-5-9(13)11(15)16/h1-2,4,6,9H,3,5,7H2,(H,15,16)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=66.6126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.228 g/mol  logS: -0.86802  SlogP: 0.7708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612505  Sterimol/B1: 2.79407  Sterimol/B2: 3.25014  Sterimol/B3: 3.39767
  Sterimol/B4: 5.31184  Sterimol/L: 12.1874 
 
 Surface and Volume Properties
  Accessible surface: 416.052  Positive charged surface: 275.252  Negative charged surface: 140.8  Volume: 202.25
  Hydrophobic surface: 296.356  Hydrophilic surface: 119.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02287797
NCID-ZINC01647270