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NCID-ZINC01703837

 MMsINC code: MMs02332792
Type: Ionized
Formula: C9H12N2O6-2
SMILES:   O=C(NCCNC(=O)CC(=O)[O-])CCC(=O)[O-]
InChI:   InChI=1/C9H14N2O6/c12-6(1-2-8(14)15)10-3-4-11-7(13)5-9(16)17/h1-5H2,(H,10,12)(H,11,13)(H,14,15)(H,16,17)/p-2

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Potential Energy
Epot(MMFF94)=-16.8424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.203 g/mol  logS: -0.09402  SlogP: -4.1111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032594  Sterimol/B1: 2.80606  Sterimol/B2: 2.85841  Sterimol/B3: 3.04684
  Sterimol/B4: 4.14041  Sterimol/L: 17.0567 
 
 Surface and Volume Properties
  Accessible surface: 464.323  Positive charged surface: 264.428  Negative charged surface: 199.895  Volume: 206.375
  Hydrophobic surface: 180.157  Hydrophilic surface: 284.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 4  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:


MMs02332791
NCID-ZINC01703837