MMsINC Database Search


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MMsINC code: MMs00336985

Type: Neutral
Formula: C₂₁H₁₂N₄O

SMILES:

o1c(ccc1\C=C(/C#N)\c1[nH]c2c(n1)cccc2)-c1ccccc1C#N

InChI:

InChI=1/C21H12N4O/c22-12-14-5-1-2-6-17(14)20-10-9-16(26-20)11-15(13-23)21-24-18-7-3-4-8-19(18)25-21/h1-11H,(H,24,25)/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0851 kcal/mol

Physical Properties
Molecular Weight: 336.354 g/mol	logS: -6.76832	SlogP: 4.75877	Reactive groups: 0

Topological Properties
Globularity: 0.0225536	Sterimol/B1: 2.84238	Sterimol/B2: 2.87835	Sterimol/B3: 4.5427
Sterimol/B4: 6.42658	Sterimol/L: 18.5152

Surface and Volume Properties
Accessible surface: 587.798	Positive charged surface: 308.029	Negative charged surface: 279.769	Volume: 320.5
Hydrophobic surface: 455.943	Hydrophilic surface: 131.855

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.