MMsINC Database Search


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MMsINC code: MMs00819803

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

O(\N=C(/N)\c1ccncc1)C(=O)Cc1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5326 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -3.20548	SlogP: 1.79619	Reactive groups: 0

Topological Properties
Globularity: 0.0393253	Sterimol/B1: 3.61726	Sterimol/B2: 3.61834	Sterimol/B3: 3.73803
Sterimol/B4: 5.38505	Sterimol/L: 17.7788

Surface and Volume Properties
Accessible surface: 532.737	Positive charged surface: 356.436	Negative charged surface: 176.301	Volume: 261.25
Hydrophobic surface: 417.904	Hydrophilic surface: 114.833

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.