MMsINC Database Search


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MMsINC code: MMs02814723

Type: Neutral
Formula: C₁₅H₁₅N₃O

SMILES:

O(C)c1ccc(NCc2[nH]c3c(n2)cccc3)cc1

InChI:

InChI=1/C15H15N3O/c1-19-12-8-6-11(7-9-12)16-10-15-17-13-4-2-3-5-14(13)18-15/h2-9,16H,10H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2732 kcal/mol

Physical Properties
Molecular Weight: 253.305 g/mol	logS: -3.25114	SlogP: 3.45	Reactive groups: 0

Topological Properties
Globularity: 0.0443319	Sterimol/B1: 2.45955	Sterimol/B2: 3.63214	Sterimol/B3: 3.86022
Sterimol/B4: 4.65955	Sterimol/L: 17.8322

Surface and Volume Properties
Accessible surface: 506.31	Positive charged surface: 333.668	Negative charged surface: 172.642	Volume: 249.875
Hydrophobic surface: 426.878	Hydrophilic surface: 79.432

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.