MMsINC Database Search


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MMsINC code: MMs00990364

Type: Neutral
Formula: C₂₁H₁₇N₃O₃

SMILES:

o1c2cccnc2nc1-c1cc(NC(=O)c2ccc(OCC)cc2)ccc1

InChI:

InChI=1/C21H17N3O3/c1-2-26-17-10-8-14(9-11-17)20(25)23-16-6-3-5-15(13-16)21-24-19-18(27-21)7-4-12-22-19/h3-13H,2H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.605 kcal/mol

Physical Properties
Molecular Weight: 359.385 g/mol	logS: -7.49961	SlogP: 4.5408	Reactive groups: 0

Topological Properties
Globularity: 0.0137925	Sterimol/B1: 2.50735	Sterimol/B2: 3.7133	Sterimol/B3: 4.56782
Sterimol/B4: 7.36751	Sterimol/L: 21.0612

Surface and Volume Properties
Accessible surface: 646.595	Positive charged surface: 397.421	Negative charged surface: 249.173	Volume: 339.375
Hydrophobic surface: 515.164	Hydrophilic surface: 131.431

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.