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KEYORGANICS-ZINC01395191

 MMsINC code: MMs02102597
Type: Ionized
Formula: C13H16N3O4+
SMILES:   OC=1C=CN(CCc2[nH+]c[nH]c2)C(=O)C=1CC(OC)=O
InChI:   InChI=1/C13H15N3O4/c1-20-12(18)6-10-11(17)3-5-16(13(10)19)4-2-9-7-14-8-15-9/h3,5,7-8,17H,2,4,6H2,1H3,(H,14,15)/p+1

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Potential Energy
Epot(MMFF94)=16.3981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.288 g/mol  logS: -1.12023  SlogP: 0.10237  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0464825  Sterimol/B1: 2.22226  Sterimol/B2: 2.38172  Sterimol/B3: 3.93047
  Sterimol/B4: 8.23406  Sterimol/L: 15.6748 
 
 Surface and Volume Properties
  Accessible surface: 521.098  Positive charged surface: 419.457  Negative charged surface: 101.641  Volume: 256.5
  Hydrophobic surface: 313.895  Hydrophilic surface: 207.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs02102596
KEYORGANICS-ZINC01395191