MMsINC Database Search


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MMsINC code: MMs01551025

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O(C)c1ccc(cc1)C\C(=N/NC(=O)c1cccnc1)\C

InChI:

InChI=1/C16H17N3O2/c1-12(10-13-5-7-15(21-2)8-6-13)18-19-16(20)14-4-3-9-17-11-14/h3-9,11H,10H2,1-2H3,(H,19,20)/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.011 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -2.69802	SlogP: 2.43857	Reactive groups: 0

Topological Properties
Globularity: 0.0760994	Sterimol/B1: 2.48254	Sterimol/B2: 2.92512	Sterimol/B3: 4.66466
Sterimol/B4: 6.36568	Sterimol/L: 17.1773

Surface and Volume Properties
Accessible surface: 547.03	Positive charged surface: 374.978	Negative charged surface: 172.052	Volume: 280.875
Hydrophobic surface: 461.974	Hydrophilic surface: 85.056

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.