MMsINC Database Search


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MMsINC code: MMs00245204

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

O=C(Nc1ncc(NC(=O)Cc2ccccc2)cc1)C1CC1

InChI:

InChI=1/C17H17N3O2/c21-16(10-12-4-2-1-3-5-12)19-14-8-9-15(18-11-14)20-17(22)13-6-7-13/h1-5,8-9,11,13H,6-7,10H2,(H,19,21)(H,18,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7977 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -2.98041	SlogP: 2.61127	Reactive groups: 0

Topological Properties
Globularity: 0.0444824	Sterimol/B1: 2.22653	Sterimol/B2: 3.5158	Sterimol/B3: 4.16648
Sterimol/B4: 5.46191	Sterimol/L: 18.4961

Surface and Volume Properties
Accessible surface: 573.294	Positive charged surface: 375.076	Negative charged surface: 198.218	Volume: 287
Hydrophobic surface: 436.092	Hydrophilic surface: 137.202

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.