MMsINC Database Search


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MMsINC code: MMs00383711

Type: Neutral
Formula: C₂₁H₁₇N₃O₃

SMILES:

Oc1cc(NC(=O)/C(/NC(=O)c2ccccc2)=C/c2ccncc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.485 kcal/mol

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

Topological Properties
Globularity: 0.0603222	Sterimol/B1: 3.28144	Sterimol/B2: 3.8725	Sterimol/B3: 5.57288
Sterimol/B4: 6.67518	Sterimol/L: 16.0264

Surface and Volume Properties
Accessible surface: 612.878	Positive charged surface: 373.283	Negative charged surface: 239.595	Volume: 338.75
Hydrophobic surface: 494.266	Hydrophilic surface: 118.612

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.