MMsINC Database Search


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MMsINC code: MMs00438705

Type: Neutral
Formula: C₂₂H₁₄N₆O₃

SMILES:

o1c(ccc1\C=C(/C#N)\c1nc(N)c(C#N)c(N)c1C#N)-c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C22H14N6O3/c1-30-22(29)13-4-2-12(3-5-13)18-7-6-15(31-18)8-14(9-23)20-16(10-24)19(26)17(11-25)21(27)28-20/h2-8H,1H3,(H4,26,27,28)/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.869 kcal/mol

Physical Properties
Molecular Weight: 410.393 g/mol	logS: -5.89726	SlogP: 3.10015	Reactive groups: 0

Topological Properties
Globularity: 0.00120026	Sterimol/B1: 2.37456	Sterimol/B2: 2.37543	Sterimol/B3: 4.1497
Sterimol/B4: 6.60838	Sterimol/L: 22.4578

Surface and Volume Properties
Accessible surface: 670.09	Positive charged surface: 400.823	Negative charged surface: 269.267	Volume: 371.375
Hydrophobic surface: 355.035	Hydrophilic surface: 315.055

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.