MMsINC Database Search


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MMsINC code: MMs02688995

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O(Cc1ccc(cc1)C)c1ccc(cc1)\C=N\NC(=O)N

InChI:

InChI=1/C16H17N3O2/c1-12-2-4-14(5-3-12)11-21-15-8-6-13(7-9-15)10-18-19-16(17)20/h2-10H,11H2,1H3,(H3,17,19,20)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2478 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -4.00966	SlogP: 2.84262	Reactive groups: 0

Topological Properties
Globularity: 0.029208	Sterimol/B1: 3.61766	Sterimol/B2: 3.61818	Sterimol/B3: 4.07919
Sterimol/B4: 4.85496	Sterimol/L: 19.7214

Surface and Volume Properties
Accessible surface: 568.624	Positive charged surface: 344.535	Negative charged surface: 224.088	Volume: 280.25
Hydrophobic surface: 396.842	Hydrophilic surface: 171.782

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.