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IFLAB-ZINC05258753

 MMsINC code: MMs02087795
Type: Neutral
Formula: C12H15N3O6
SMILES:   O(CC)c1cc([N+](=O)[O-])c(NC(=O)CC(N)C(O)=O)cc1
InChI:   InChI=1/C12H15N3O6/c1-2-21-7-3-4-9(10(5-7)15(19)20)14-11(16)6-8(13)12(17)18/h3-5,8H,2,6,13H2,1H3,(H,14,16)(H,17,18)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=80.8373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.267 g/mol  logS: -2.32391  SlogP: 0.734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384255  Sterimol/B1: 2.51299  Sterimol/B2: 3.26594  Sterimol/B3: 3.56851
  Sterimol/B4: 7.22147  Sterimol/L: 16.6211 
 
 Surface and Volume Properties
  Accessible surface: 518.547  Positive charged surface: 301.683  Negative charged surface: 216.864  Volume: 253.25
  Hydrophobic surface: 247.232  Hydrophilic surface: 271.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.