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ENAMINE-ZINC05072713

 MMsINC code: MMs01583819
Type: Neutral
Formula: C22H15N4O3-
SMILES:   O=C(N\N=C\c1ccccc1C(=O)[O-])c1[nH]nc(c1)-c1cc2c(cc1)cccc2
InChI:   InChI=1/C22H16N4O3/c27-21(26-23-13-17-7-3-4-8-18(17)22(28)29)20-12-19(24-25-20)16-10-9-14-5-1-2-6-15(14)11-16/h1-13H,(H,24,25)(H,26,27)(H,28,29)/p-1/b23-13+

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Potential Energy
Epot(MMFF94)=82.1704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.387 g/mol  logS: -6.63002  SlogP: 2.3573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00132944  Sterimol/B1: 2.22921  Sterimol/B2: 2.55395  Sterimol/B3: 4.61733
  Sterimol/B4: 4.73945  Sterimol/L: 22.533 
 
 Surface and Volume Properties
  Accessible surface: 660.038  Positive charged surface: 318.003  Negative charged surface: 332.053  Volume: 353.25
  Hydrophobic surface: 441.718  Hydrophilic surface: 218.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs01583820
ENAMINE-ZINC05072713