MMsINC Database Search


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MMsINC code: MMs02815564

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

Oc1ccccc1\C=N\CC(=O)NCc1ncccc1

InChI:

InChI=1/C15H15N3O2/c19-14-7-2-1-5-12(14)9-16-11-15(20)18-10-13-6-3-4-8-17-13/h1-9,19H,10-11H2,(H,18,20)/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7109 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -1.95906	SlogP: 1.7889	Reactive groups: 0

Topological Properties
Globularity: 0.03257	Sterimol/B1: 2.69742	Sterimol/B2: 3.09143	Sterimol/B3: 3.62554
Sterimol/B4: 4.93839	Sterimol/L: 18.3952

Surface and Volume Properties
Accessible surface: 544.734	Positive charged surface: 365.425	Negative charged surface: 179.31	Volume: 262.5
Hydrophobic surface: 424.435	Hydrophilic surface: 120.299

Pharmacophoric Properties
Hydrogen bond donors: 2	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.