MMsINC Database Search


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MMsINC code: MMs00435015

Type: Neutral
Formula: C₂₀H₁₂N₆O

SMILES:

o1c(ccc1\C=C(/C#N)\c1nc(N)c(C#N)c(N)c1C#N)-c1ccccc1

InChI:

InChI=1/C20H12N6O/c21-9-13(19-15(10-22)18(24)16(11-23)20(25)26-19)8-14-6-7-17(27-14)12-4-2-1-3-5-12/h1-8H,(H4,24,25,26)/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.489 kcal/mol

Physical Properties
Molecular Weight: 352.357 g/mol	logS: -5.51553	SlogP: 3.31355	Reactive groups: 0

Topological Properties
Globularity: 1.35776e-07	Sterimol/B1: 2.0978	Sterimol/B2: 2.09828	Sterimol/B3: 3.85852
Sterimol/B4: 6.59814	Sterimol/L: 18.9473

Surface and Volume Properties
Accessible surface: 585.186	Positive charged surface: 316.981	Negative charged surface: 268.205	Volume: 328.125
Hydrophobic surface: 310.968	Hydrophilic surface: 274.218

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.