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IBS-ZINC03984931

 MMsINC code: MMs01873089
Type: Ionized
Formula: C11H14N3O6-
SMILES:   O=C1N(C)C(=O)N(C)C(=O)C1=CNC(C(O)C)C(=O)[O-]
InChI:   InChI=1/C11H15N3O6/c1-5(15)7(10(18)19)12-4-6-8(16)13(2)11(20)14(3)9(6)17/h4-5,7,12,15H,1-3H3,(H,18,19)/p-1/t5-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=13.3721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.248 g/mol  logS: -0.74587  SlogP: -2.9904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100605  Sterimol/B1: 2.15431  Sterimol/B2: 4.19634  Sterimol/B3: 5.03187
  Sterimol/B4: 5.89628  Sterimol/L: 13.0056 
 
 Surface and Volume Properties
  Accessible surface: 486.956  Positive charged surface: 313.335  Negative charged surface: 173.621  Volume: 241.375
  Hydrophobic surface: 256.069  Hydrophilic surface: 230.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs01873088
IBS-ZINC03984931