MMsINC Database Search


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MMsINC code: MMs00304852

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

O=C(Nc1ccc(cc1)C)C(=O)NCc1ncccc1

InChI:

InChI=1/C15H15N3O2/c1-11-5-7-12(8-6-11)18-15(20)14(19)17-10-13-4-2-3-9-16-13/h2-9H,10H2,1H3,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7453 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -2.89614	SlogP: 1.91132	Reactive groups: 0

Topological Properties
Globularity: 0.0339081	Sterimol/B1: 2.55749	Sterimol/B2: 3.39369	Sterimol/B3: 3.47043
Sterimol/B4: 5.45299	Sterimol/L: 17.5897

Surface and Volume Properties
Accessible surface: 536.964	Positive charged surface: 334.756	Negative charged surface: 202.208	Volume: 261.875
Hydrophobic surface: 418.42	Hydrophilic surface: 118.544

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.