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PUBCHEM-ZINC06621763

 MMsINC code: MMs03825373
Type: Neutral
Formula: C15H17N3O4
SMILES:   Oc1ccc(cc1)\C=C\1/N=C(N(CC=O)C/1=O)C(N)C(O)C
InChI:   InChI=1/C15H17N3O4/c1-9(20)13(16)14-17-12(15(22)18(14)6-7-19)8-10-2-4-11(21)5-3-10/h2-5,7-9,13,20-21H,6,16H2,1H3/b12-8+/t9-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=100.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.318 g/mol  logS: -2.11394  SlogP: -0.1192  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0642823  Sterimol/B1: 3.01567  Sterimol/B2: 3.54271  Sterimol/B3: 4.03071
  Sterimol/B4: 6.09072  Sterimol/L: 15.8907 
 
 Surface and Volume Properties
  Accessible surface: 527.344  Positive charged surface: 328.483  Negative charged surface: 198.86  Volume: 280.625
  Hydrophobic surface: 274.303  Hydrophilic surface: 253.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.