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CHEMDIV-ZINC00468424

 MMsINC code: MMs00853749
Type: Ionized
Formula: C13H13N2O2-
SMILES:   O=C([O-])c1ccc(cc1)Cc1c(n[nH]c1C)C
InChI:   InChI=1/C13H14N2O2/c1-8-12(9(2)15-14-8)7-10-3-5-11(6-4-10)13(16)17/h3-6H,7H2,1-2H3,(H,14,15)(H,16,17)/p-1

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Potential Energy
Epot(MMFF94)=38.3846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.259 g/mol  logS: -2.48048  SlogP: 0.98081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154435  Sterimol/B1: 2.33248  Sterimol/B2: 3.05908  Sterimol/B3: 4.01315
  Sterimol/B4: 6.79214  Sterimol/L: 12.7674 
 
 Surface and Volume Properties
  Accessible surface: 437.957  Positive charged surface: 239.36  Negative charged surface: 198.597  Volume: 225.375
  Hydrophobic surface: 286.214  Hydrophilic surface: 151.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs00853748
CHEMDIV-ZINC00468424