MMsINC Database Search


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MMsINC code: MMs01079554

Type: Neutral
Formula: C₂₀H₁₇N₃O₃

SMILES:

Oc1cc(ccc1)C(=O)N\N=C\C=C\c1c2c(n(c1)C(=O)C)cccc2

InChI:

InChI=1/C20H17N3O3/c1-14(24)23-13-16(18-9-2-3-10-19(18)23)7-5-11-21-22-20(26)15-6-4-8-17(25)12-15/h2-13,25H,1H3,(H,22,26)/b7-5+,21-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.08 kcal/mol

Physical Properties
Molecular Weight: 347.374 g/mol	logS: -4.2606	SlogP: 3.436	Reactive groups: 0

Topological Properties
Globularity: 0.00177828	Sterimol/B1: 2.29313	Sterimol/B2: 2.36991	Sterimol/B3: 2.38006
Sterimol/B4: 9.02133	Sterimol/L: 20.0453

Surface and Volume Properties
Accessible surface: 632.419	Positive charged surface: 330.081	Negative charged surface: 297.325	Volume: 333
Hydrophobic surface: 450.685	Hydrophilic surface: 181.734

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.