MMsINC Database Search


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MMsINC code: MMs00499544

Type: Neutral
Formula: C₁₇H₁₇N₃O₃

SMILES:

O(CC)c1cc(C#N)c(NC(=O)c2cccnc2)cc1OCC

InChI:

InChI=1/C17H17N3O3/c1-3-22-15-8-13(10-18)14(9-16(15)23-4-2)20-17(21)12-6-5-7-19-11-12/h5-9,11H,3-4H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1577 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -3.20284	SlogP: 3.00298	Reactive groups: 0

Topological Properties
Globularity: 0.0182788	Sterimol/B1: 2.49238	Sterimol/B2: 2.7647	Sterimol/B3: 5.25715
Sterimol/B4: 7.61995	Sterimol/L: 17.4084

Surface and Volume Properties
Accessible surface: 584.354	Positive charged surface: 393.66	Negative charged surface: 190.694	Volume: 298.375
Hydrophobic surface: 411.413	Hydrophilic surface: 172.941

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.