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MAYBRIDGE-ZINC03120430

 MMsINC code: MMs02160574
Type: Neutral
Formula: C13H12N4O4
SMILES:   OC(C(\N=C\C(C#N)C#N)CO)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H12N4O4/c14-5-9(6-15)7-16-12(8-18)13(19)10-1-3-11(4-2-10)17(20)21/h1-4,7,9,12-13,18-19H,8H2/b16-7+/t12-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=81.2397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.263 g/mol  logS: -2.38213  SlogP: 0.818768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153277  Sterimol/B1: 2.38927  Sterimol/B2: 2.43818  Sterimol/B3: 4.1446
  Sterimol/B4: 8.2827  Sterimol/L: 12.9302 
 
 Surface and Volume Properties
  Accessible surface: 489.202  Positive charged surface: 254.848  Negative charged surface: 234.354  Volume: 255.25
  Hydrophobic surface: 202.357  Hydrophilic surface: 286.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.