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MMsINC code: MMs01668043

Type: Tautomer
Formula: C₁₆H₁₇N₃O₃

SMILES:

O(C)c1cc2c(nc3N4C(CCC4)C(=O)NC(O)c3c2)cc1

InChI:

InChI=1/C16H17N3O3/c1-22-10-4-5-12-9(7-10)8-11-14(17-12)19-6-2-3-13(19)16(21)18-15(11)20/h4-5,7-8,13,15,20H,2-3,6H2,1H3,(H,18,21)/t13-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.777 kcal/mol

Physical Properties
Molecular Weight: 299.33 g/mol	logS: -2.78801	SlogP: 1.4284	Reactive groups: 0

Topological Properties
Globularity: 0.0559126	Sterimol/B1: 3.44177	Sterimol/B2: 3.77038	Sterimol/B3: 4.32287
Sterimol/B4: 5.1458	Sterimol/L: 15.3055

Surface and Volume Properties
Accessible surface: 513.844	Positive charged surface: 368.443	Negative charged surface: 139.992	Volume: 274
Hydrophobic surface: 374.475	Hydrophilic surface: 139.369

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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Parent related molecule:

MMs01668042
ENAMINE-ZINC06536353