MMsINC Database Search


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MMsINC code: MMs00366367

Type: Neutral
Formula: C₂₀H₁₆N₄O₂

SMILES:

O(CC#N)c1ccc(cc1OC)\C=C(\C#N)/c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C20H16N4O2/c1-13-3-5-16-17(9-13)24-20(23-16)15(12-22)10-14-4-6-18(26-8-7-21)19(11-14)25-2/h3-6,9-11H,8H2,1-2H3,(H,23,24)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.165 kcal/mol

Physical Properties
Molecular Weight: 344.374 g/mol	logS: -5.22269	SlogP: 3.84649	Reactive groups: 0

Topological Properties
Globularity: 0.0222899	Sterimol/B1: 2.34446	Sterimol/B2: 4.15073	Sterimol/B3: 4.55597
Sterimol/B4: 5.82753	Sterimol/L: 20.741

Surface and Volume Properties
Accessible surface: 631.963	Positive charged surface: 386.188	Negative charged surface: 245.775	Volume: 330.75
Hydrophobic surface: 434.518	Hydrophilic surface: 197.445

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.