MMsINC Database Search


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MMsINC code: MMs01872395

Type: Neutral
Formula: C₂₁H₁₆N₄O

SMILES:

O(C)c1ccc(-n2cccc2\C=C(/C#N)\c2[nH]c3c(n2)cccc3)cc1

InChI:

InChI=1/C21H16N4O/c1-26-18-10-8-16(9-11-18)25-12-4-5-17(25)13-15(14-22)21-23-19-6-2-3-7-20(19)24-21/h2-13H,1H3,(H,23,24)/b15-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.667 kcal/mol

Physical Properties
Molecular Weight: 340.386 g/mol	logS: -4.63503	SlogP: 4.42638	Reactive groups: 0

Topological Properties
Globularity: 0.0316868	Sterimol/B1: 2.41933	Sterimol/B2: 2.79623	Sterimol/B3: 3.82106
Sterimol/B4: 10.762	Sterimol/L: 15.3942

Surface and Volume Properties
Accessible surface: 609.834	Positive charged surface: 344.85	Negative charged surface: 264.984	Volume: 332.625
Hydrophobic surface: 492.058	Hydrophilic surface: 117.776

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.