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KEYORGANICS-ZINC01395191

 MMsINC code: MMs02102596
Type: Neutral
Formula: C13H15N3O4
SMILES:   OC=1C=CN(CCc2[nH]cnc2)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)

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Potential Energy
Epot(MMFF94)=31.0911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.28 g/mol  logS: -1.14462  SlogP: 0.68327  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0534031  Sterimol/B1: 2.12231  Sterimol/B2: 2.30256  Sterimol/B3: 4.01539
  Sterimol/B4: 7.52132  Sterimol/L: 15.5192 
 
 Surface and Volume Properties
  Accessible surface: 511.091  Positive charged surface: 391.835  Negative charged surface: 119.256  Volume: 251.75
  Hydrophobic surface: 361.922  Hydrophilic surface: 149.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02102597
KEYORGANICS-ZINC01395191