MMsINC Database Search


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MMsINC code: MMs00383714

Type: Neutral
Formula: C₂₁H₁₇N₃O₃

SMILES:

Oc1ccc(NC(=O)/C(/NC(=O)c2ccccc2)=C/c2ccncc2)cc1

InChI:

InChI=1/C21H17N3O3/c25-18-8-6-17(7-9-18)23-21(27)19(14-15-10-12-22-13-11-15)24-20(26)16-4-2-1-3-5-16/h1-14,25H,(H,23,27)(H,24,26)/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.068 kcal/mol

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

Topological Properties
Globularity: 0.0531493	Sterimol/B1: 3.33111	Sterimol/B2: 3.67478	Sterimol/B3: 5.88162
Sterimol/B4: 6.93327	Sterimol/L: 15.4808

Surface and Volume Properties
Accessible surface: 608.362	Positive charged surface: 372.5	Negative charged surface: 235.862	Volume: 337.375
Hydrophobic surface: 490.593	Hydrophilic surface: 117.769

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.