MMsINC Database Search


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MMsINC code: MMs01933534

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

O(C)c1c2cc([nH]c2ccc1)C(=O)NCc1ncccc1

InChI:

InChI=1/C16H15N3O2/c1-21-15-7-4-6-13-12(15)9-14(19-13)16(20)18-10-11-5-2-3-8-17-11/h2-9,19H,10H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3241 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -2.68689	SlogP: 2.7679	Reactive groups: 0

Topological Properties
Globularity: 0.0312639	Sterimol/B1: 3.31711	Sterimol/B2: 3.48105	Sterimol/B3: 3.72366
Sterimol/B4: 5.83819	Sterimol/L: 16.9872

Surface and Volume Properties
Accessible surface: 541.478	Positive charged surface: 351.49	Negative charged surface: 184.013	Volume: 271.875
Hydrophobic surface: 445.739	Hydrophilic surface: 95.739

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.