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MMsINC code: MMs00368701

Type: Neutral
Formula: C₂₁H₁₆N₄O₂

SMILES:

O(C(=O)Cn1cc(c2c1cccc2)\C=C(\C#N)/c1[nH]c2c(n1)cccc2)C

InChI:

InChI=1/C21H16N4O2/c1-27-20(26)13-25-12-15(16-6-2-5-9-19(16)25)10-14(11-22)21-23-17-7-3-4-8-18(17)24-21/h2-10,12H,13H2,1H3,(H,23,24)/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2704 kcal/mol

Physical Properties
Molecular Weight: 356.385 g/mol	logS: -4.86272	SlogP: 4.02118	Reactive groups: 1

Topological Properties
Globularity: 0.21293	Sterimol/B1: 2.53348	Sterimol/B2: 3.16532	Sterimol/B3: 5.955
Sterimol/B4: 9.04025	Sterimol/L: 14.1195

Surface and Volume Properties
Accessible surface: 607.511	Positive charged surface: 358.838	Negative charged surface: 244.964	Volume: 339
Hydrophobic surface: 471.464	Hydrophilic surface: 136.047

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.