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PUBCHEM-ZINC06622502

 MMsINC code: MMs03826446
Type: Ionized
Formula: C16H15N4O5-
SMILES:   Oc1ccc(cc1)\C=C/1\N=C(N(CC(=O)[O-])C\1=O)C(=N)CCC(=O)N
InChI:   InChI=1/C16H16N4O5/c17-11(5-6-13(18)22)15-19-12(16(25)20(15)8-14(23)24)7-9-1-3-10(21)4-2-9/h1-4,7,17,21H,5-6,8H2,(H2,18,22)(H,23,24)/p-1/b12-7+,17-11+

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Potential Energy
Epot(MMFF94)=53.7272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.319 g/mol  logS: -3.09616  SlogP: -0.99103  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0651947  Sterimol/B1: 2.35301  Sterimol/B2: 4.52948  Sterimol/B3: 4.89933
  Sterimol/B4: 6.98414  Sterimol/L: 16.6139 
 
 Surface and Volume Properties
  Accessible surface: 583.104  Positive charged surface: 342.76  Negative charged surface: 240.344  Volume: 303.75
  Hydrophobic surface: 264.784  Hydrophilic surface: 318.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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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MMs03826445
PUBCHEM-ZINC06622502