MMsINC Database Search


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MMsINC code: MMs03398400

Type: Neutral
Formula: C₂₀H₁₃N₃O₂

SMILES:

O1CC(=Cc2c1cccc2)\C=C(\C#N)/c1nc(O)c2c(n1)cccc2

InChI:

InChI=1/C20H13N3O2/c21-11-15(10-13-9-14-5-1-4-8-18(14)25-12-13)19-22-17-7-3-2-6-16(17)20(24)23-19/h1-10H,12H2,(H,22,23,24)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4572 kcal/mol

Physical Properties
Molecular Weight: 327.343 g/mol	logS: -5.26442	SlogP: 3.71838	Reactive groups: 0

Topological Properties
Globularity: 0.0794746	Sterimol/B1: 2.68078	Sterimol/B2: 3.65193	Sterimol/B3: 4.52268
Sterimol/B4: 8.05964	Sterimol/L: 15.0284

Surface and Volume Properties
Accessible surface: 549.987	Positive charged surface: 318.02	Negative charged surface: 226.097	Volume: 304.625
Hydrophobic surface: 402.198	Hydrophilic surface: 147.789

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.