MMsINC Database Search


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MMsINC code: MMs00715521

Type: Neutral
Formula: C₂₁H₁₇N₃O₃

SMILES:

o1nc(NC(=O)c2cc(nc3c2cccc3)-c2ccc(OC)cc2)cc1C

InChI:

InChI=1/C21H17N3O3/c1-13-11-20(24-27-13)23-21(25)17-12-19(14-7-9-15(26-2)10-8-14)22-18-6-4-3-5-16(17)18/h3-12H,1-2H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.12 kcal/mol

Physical Properties
Molecular Weight: 359.385 g/mol	logS: -5.65997	SlogP: 4.45912	Reactive groups: 0

Topological Properties
Globularity: 0.00430347	Sterimol/B1: 2.33623	Sterimol/B2: 2.48859	Sterimol/B3: 2.73446
Sterimol/B4: 10.3389	Sterimol/L: 17.8699

Surface and Volume Properties
Accessible surface: 612.843	Positive charged surface: 346.902	Negative charged surface: 255.881	Volume: 336.625
Hydrophobic surface: 512.566	Hydrophilic surface: 100.277

Pharmacophoric Properties
Hydrogen bond donors: 1	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.