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IBS-ZINC02083244

 MMsINC code: MMs01781716
Type: Ionized
Formula: C11H14N3O5-
SMILES:   O=C1NC(=O)NC(=O)C1=CNCCCCCC(=O)[O-]
InChI:   InChI=1/C11H15N3O5/c15-8(16)4-2-1-3-5-12-6-7-9(17)13-11(19)14-10(7)18/h6,12H,1-5H2,(H,15,16)(H2,13,14,17,18,19)/p-1

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Potential Energy
Epot(MMFF94)=-29.3513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.249 g/mol  logS: -1.32041  SlogP: -1.8638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01295  Sterimol/B1: 2.37541  Sterimol/B2: 2.37799  Sterimol/B3: 3.62236
  Sterimol/B4: 4.44636  Sterimol/L: 18.3284 
 
 Surface and Volume Properties
  Accessible surface: 504.074  Positive charged surface: 308.074  Negative charged surface: 196  Volume: 235.375
  Hydrophobic surface: 194.523  Hydrophilic surface: 309.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01781715
IBS-ZINC02083244