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MMsINC code: MMs00736239

Type: Ionized
Formula: C₂₁H₁₆N₃O₂-

SMILES:

O=C([O-])c1ccc(cc1)/C(=C\c1cc(n(c1C)-c1ncccc1)C)/C#N

InChI:

InChI=1/C21H17N3O2/c1-14-11-18(15(2)24(14)20-5-3-4-10-23-20)12-19(13-22)16-6-8-17(9-7-16)21(25)26/h3-12H,1-2H3,(H,25,26)/p-1/b19-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8731 kcal/mol

Physical Properties
Molecular Weight: 342.378 g/mol	logS: -4.08996	SlogP: 2.91682	Reactive groups: 0

Topological Properties
Globularity: 0.0775621	Sterimol/B1: 2.36911	Sterimol/B2: 2.55952	Sterimol/B3: 5.03463
Sterimol/B4: 8.77046	Sterimol/L: 16.2345

Surface and Volume Properties
Accessible surface: 605.125	Positive charged surface: 322.012	Negative charged surface: 283.113	Volume: 337.25
Hydrophobic surface: 420.221	Hydrophilic surface: 184.904

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs00736238
CHEMBRIDGE-ZINC02887790