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PUBCHEM-ZINC04531663

 MMsINC code: MMs03129987
Type: Neutral
Formula: C10H14N4O5
SMILES:   OC(=O)C(NC(=O)CC(N)C(O)=O)Cc1[nH]cnc1
InChI:   InChI=1/C10H14N4O5/c11-6(9(16)17)2-8(15)14-7(10(18)19)1-5-3-12-4-13-5/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/t6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=43.2282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.245 g/mol  logS: 0.08542  SlogP: -1.67643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124363  Sterimol/B1: 2.76839  Sterimol/B2: 4.07775  Sterimol/B3: 4.08856
  Sterimol/B4: 7.1431  Sterimol/L: 12.6918 
 
 Surface and Volume Properties
  Accessible surface: 482.236  Positive charged surface: 331.913  Negative charged surface: 150.324  Volume: 232.375
  Hydrophobic surface: 183.684  Hydrophilic surface: 298.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.