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IFLAB-ZINC04939760

 MMsINC code: MMs02067348
Type: Neutral
Formula: C14H19N3O6
SMILES:   O(CC)c1cc([N+](=O)[O-])c(NC(=O)CC(N(C)C)C(O)=O)cc1
InChI:   InChI=1/C14H19N3O6/c1-4-23-9-5-6-10(11(7-9)17(21)22)15-13(18)8-12(14(19)20)16(2)3/h5-7,12H,4,8H2,1-3H3,(H,15,18)(H,19,20)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=112.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.321 g/mol  logS: -2.53044  SlogP: 1.3369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625616  Sterimol/B1: 2.99273  Sterimol/B2: 4.12322  Sterimol/B3: 4.14437
  Sterimol/B4: 7.5607  Sterimol/L: 16.4862 
 
 Surface and Volume Properties
  Accessible surface: 566.087  Positive charged surface: 372.668  Negative charged surface: 193.418  Volume: 289.125
  Hydrophobic surface: 361.74  Hydrophilic surface: 204.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.