MMsINC Database Search


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MMsINC code: MMs00060759

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

Oc1c2ncccc2c(cc1)\C=N\NC(=O)CCc1ccccc1

InChI:

InChI=1/C19H17N3O2/c23-17-10-9-15(16-7-4-12-20-19(16)17)13-21-22-18(24)11-8-14-5-2-1-3-6-14/h1-7,9-10,12-13,23H,8,11H2,(H,22,24)/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.556 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -3.70813	SlogP: 3.02327	Reactive groups: 0

Topological Properties
Globularity: 0.0280116	Sterimol/B1: 3.59769	Sterimol/B2: 3.71492	Sterimol/B3: 4.41178
Sterimol/B4: 5.58787	Sterimol/L: 19.4475

Surface and Volume Properties
Accessible surface: 595.13	Positive charged surface: 374.093	Negative charged surface: 215.09	Volume: 311.25
Hydrophobic surface: 456.048	Hydrophilic surface: 139.082

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.