MMsINC Database Search


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MMsINC code: MMs03861572

Type: Neutral
Formula: C₁₇H₁₇N₃O₃

SMILES:

O(C)c1cc2c(NC(=O)N=C2NCc2ccccc2)cc1OC

InChI:

InChI=1/C17H17N3O3/c1-22-14-8-12-13(9-15(14)23-2)19-17(21)20-16(12)18-10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H2,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8157 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -3.90133	SlogP: 3.0521	Reactive groups: 0

Topological Properties
Globularity: 0.0502727	Sterimol/B1: 2.56595	Sterimol/B2: 3.61101	Sterimol/B3: 3.62415
Sterimol/B4: 9.78954	Sterimol/L: 16.5357

Surface and Volume Properties
Accessible surface: 574.13	Positive charged surface: 399.266	Negative charged surface: 174.864	Volume: 294.5
Hydrophobic surface: 449.41	Hydrophilic surface: 124.72

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.