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PUBCHEM-ZINC05382436

 MMsINC code: MMs03252971
Type: Ionized
Formula: C9H10N3O6-
SMILES:   O=C1NC(=O)CN(C1)C(=O)NC(=O)CCC(=O)[O-]
InChI:   InChI=1/C9H11N3O6/c13-5(1-2-8(16)17)11-9(18)12-3-6(14)10-7(15)4-12/h1-4H2,(H,16,17)(H,10,14,15)(H,11,13,18)/p-1

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Potential Energy
Epot(MMFF94)=7.21068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.194 g/mol  logS: -0.6145  SlogP: -3.2889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650105  Sterimol/B1: 2.59443  Sterimol/B2: 3.08467  Sterimol/B3: 3.56971
  Sterimol/B4: 5.66383  Sterimol/L: 14.9469 
 
 Surface and Volume Properties
  Accessible surface: 452.717  Positive charged surface: 248.193  Negative charged surface: 204.524  Volume: 205.75
  Hydrophobic surface: 123.189  Hydrophilic surface: 329.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs03252970
PUBCHEM-ZINC05382436