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PUBCHEM-ZINC06158501

 MMsINC code: MMs03569579
Type: Neutral
Formula: C15H15N3O4
SMILES:   O=C1NC(=NC(=O)C1(Cc1ccc(cc1)C(O)=O)CC=C)N
InChI:   InChI=1/C15H15N3O4/c1-2-7-15(12(21)17-14(16)18-13(15)22)8-9-3-5-10(6-4-9)11(19)20/h2-6H,1,7-8H2,(H,19,20)(H3,16,17,18,21,22)

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Potential Energy
Epot(MMFF94)=3.66664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.302 g/mol  logS: -3.16341  SlogP: 0.46087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173451  Sterimol/B1: 3.27211  Sterimol/B2: 3.98568  Sterimol/B3: 4.93183
  Sterimol/B4: 5.2719  Sterimol/L: 14.7658 
 
 Surface and Volume Properties
  Accessible surface: 500.209  Positive charged surface: 286.167  Negative charged surface: 214.041  Volume: 271
  Hydrophobic surface: 212.618  Hydrophilic surface: 287.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03569580
PUBCHEM-ZINC06158501