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VITASM-ZINC04551250

 MMsINC code: MMs03952784
Type: Neutral
Formula: C15H16N4O4
SMILES:   O=C1N(C)C(=O)N(C)C(C)=C1\C=N\Nc1ccc(cc1)C(O)=O
InChI:   InChI=1/C15H16N4O4/c1-9-12(13(20)19(3)15(23)18(9)2)8-16-17-11-6-4-10(5-7-11)14(21)22/h4-8,17H,1-3H3,(H,21,22)/b16-8+

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Potential Energy
Epot(MMFF94)=56.6248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.317 g/mol  logS: -2.13469  SlogP: 1.5803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00720072  Sterimol/B1: 2.03422  Sterimol/B2: 2.51846  Sterimol/B3: 2.58122
  Sterimol/B4: 7.66985  Sterimol/L: 17.2528 
 
 Surface and Volume Properties
  Accessible surface: 549.552  Positive charged surface: 373.399  Negative charged surface: 176.153  Volume: 287.875
  Hydrophobic surface: 349.064  Hydrophilic surface: 200.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03952785
VITASM-ZINC04551250