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MAYBRIDGE-ZINC04324703

 MMsINC code: MMs02166823
Type: Ionized
Formula: C9H14N3O4-
SMILES:   O=C1NCCN1CCNC(=O)CCC(=O)[O-]
InChI:   InChI=1/C9H15N3O4/c13-7(1-2-8(14)15)10-3-5-12-6-4-11-9(12)16/h1-6H2,(H,10,13)(H,11,16)(H,14,15)/p-1

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Potential Energy
Epot(MMFF94)=-10.6308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.228 g/mol  logS: 0.16012  SlogP: -2.3421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361493  Sterimol/B1: 2.45272  Sterimol/B2: 2.68569  Sterimol/B3: 2.84019
  Sterimol/B4: 4.96458  Sterimol/L: 15.4873 
 
 Surface and Volume Properties
  Accessible surface: 452.795  Positive charged surface: 316.844  Negative charged surface: 135.951  Volume: 204.875
  Hydrophobic surface: 226.85  Hydrophilic surface: 225.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02166822
MAYBRIDGE-ZINC04324703