MMsINC Database Search


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MMsINC code: MMs00590043

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O=C(NCCc1[nH]c2c(n1)cccc2)c1ccccc1C

InChI:

InChI=1/C17H17N3O/c1-12-6-2-3-7-13(12)17(21)18-11-10-16-19-14-8-4-5-9-15(14)20-16/h2-9H,10-11H2,1H3,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4427 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -4.08582	SlogP: 2.84379	Reactive groups: 0

Topological Properties
Globularity: 0.0225728	Sterimol/B1: 2.10555	Sterimol/B2: 2.55494	Sterimol/B3: 3.55878
Sterimol/B4: 6.62721	Sterimol/L: 18.1797

Surface and Volume Properties
Accessible surface: 542.931	Positive charged surface: 337.859	Negative charged surface: 205.072	Volume: 279.75
Hydrophobic surface: 468.729	Hydrophilic surface: 74.202

Pharmacophoric Properties
Hydrogen bond donors: 3	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.