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NCID-ZINC05181323

 MMsINC code: MMs02446443
Type: Neutral
Formula: C15H14N2O3
SMILES:   Oc1cc(C)c(cc1N=Nc1ccccc1C(O)=O)C
InChI:   InChI=1/C15H14N2O3/c1-9-7-13(14(18)8-10(9)2)17-16-12-6-4-3-5-11(12)15(19)20/h3-8,18H,1-2H3,(H,19,20)/b17-16+

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Potential Energy
Epot(MMFF94)=78.3652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.288 g/mol  logS: -3.83297  SlogP: 4.12264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00826997  Sterimol/B1: 2.08176  Sterimol/B2: 2.56544  Sterimol/B3: 3.25123
  Sterimol/B4: 7.08553  Sterimol/L: 15.0143 
 
 Surface and Volume Properties
  Accessible surface: 503.509  Positive charged surface: 292.932  Negative charged surface: 210.577  Volume: 254.5
  Hydrophobic surface: 374.645  Hydrophilic surface: 128.864
 
 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


MMs02446444
NCID-ZINC05181323