MMsINC Database Search


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MMsINC code: MMs03350782

Type: Neutral
Formula: C₂₁H₁₅N₃O₂

SMILES:

O1CC(=Cc2c1cccc2)\C=C(\C#N)/c1nc(O)c2cc(ccc2n1)C

InChI:

InChI=1/C21H15N3O2/c1-13-6-7-18-17(8-13)21(25)24-20(23-18)16(11-22)10-14-9-15-4-2-3-5-19(15)26-12-14/h2-10H,12H2,1H3,(H,23,24,25)/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6077 kcal/mol

Physical Properties
Molecular Weight: 341.37 g/mol	logS: -5.73834	SlogP: 4.0268	Reactive groups: 0

Topological Properties
Globularity: 0.0271939	Sterimol/B1: 3.27026	Sterimol/B2: 3.35982	Sterimol/B3: 4.00459
Sterimol/B4: 4.88578	Sterimol/L: 19.3947

Surface and Volume Properties
Accessible surface: 608.532	Positive charged surface: 352.992	Negative charged surface: 249.942	Volume: 324.875
Hydrophobic surface: 438.015	Hydrophilic surface: 170.517

Pharmacophoric Properties
Hydrogen bond donors: 1	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.