MMsINC Database Search


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MMsINC code: MMs00094904

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

O(C)c1ccc(-n2c3c(nc2)cc(NC(=O)C)cc3)cc1

InChI:

InChI=1/C16H15N3O2/c1-11(20)18-12-3-8-16-15(9-12)17-10-19(16)13-4-6-14(21-2)7-5-13/h3-10H,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8236 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -3.78228	SlogP: 2.9925	Reactive groups: 0

Topological Properties
Globularity: 0.0273018	Sterimol/B1: 2.89246	Sterimol/B2: 3.05097	Sterimol/B3: 3.13565
Sterimol/B4: 5.66429	Sterimol/L: 17.6819

Surface and Volume Properties
Accessible surface: 521.254	Positive charged surface: 339.346	Negative charged surface: 181.908	Volume: 271.125
Hydrophobic surface: 430.305	Hydrophilic surface: 90.949

Pharmacophoric Properties
Hydrogen bond donors: 1	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.