MMsINC Database Search


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MMsINC code: MMs00362539

Type: Neutral
Formula: C₁₉H₁₈N₄O

SMILES:

O(C)c1ccc(cc1)/C(=N\Nc1ncc(cn1)-c1ccccc1)/C

InChI:

InChI=1/C19H18N4O/c1-14(15-8-10-18(24-2)11-9-15)22-23-19-20-12-17(13-21-19)16-6-4-3-5-7-16/h3-13H,1-2H3,(H,20,21,23)/b22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.208 kcal/mol

Physical Properties
Molecular Weight: 318.38 g/mol	logS: -5.29443	SlogP: 3.9883	Reactive groups: 0

Topological Properties
Globularity: 0.00275236	Sterimol/B1: 1.97968	Sterimol/B2: 2.37462	Sterimol/B3: 2.51204
Sterimol/B4: 7.50925	Sterimol/L: 20.4569

Surface and Volume Properties
Accessible surface: 596.878	Positive charged surface: 377.453	Negative charged surface: 208.241	Volume: 316.75
Hydrophobic surface: 525.79	Hydrophilic surface: 71.088

Pharmacophoric Properties
Hydrogen bond donors: 1	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.