MMsINC Database Search


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MMsINC code: MMs00383713

Type: Neutral
Formula: C₂₁H₁₇N₃O₃

SMILES:

Oc1ccccc1NC(=O)/C(/NC(=O)c1ccccc1)=C\c1ccncc1

InChI:

InChI=1/C21H17N3O3/c25-19-9-5-4-8-17(19)23-21(27)18(14-15-10-12-22-13-11-15)24-20(26)16-6-2-1-3-7-16/h1-14,25H,(H,23,27)(H,24,26)/b18-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.897 kcal/mol

Physical Properties
Molecular Weight: 359.385 g/mol	logS: -4.24662	SlogP: 3.1968	Reactive groups: 0

Topological Properties
Globularity: 0.0373522	Sterimol/B1: 2.66006	Sterimol/B2: 3.17498	Sterimol/B3: 3.5815
Sterimol/B4: 10.1363	Sterimol/L: 16.3106

Surface and Volume Properties
Accessible surface: 612.503	Positive charged surface: 357.286	Negative charged surface: 255.217	Volume: 337.5
Hydrophobic surface: 492.566	Hydrophilic surface: 119.937

Pharmacophoric Properties
Hydrogen bond donors: 3	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.