MMsINC Database Search


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MMsINC code: MMs00381849

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O=C1N(Cc2ccccc2)C(=NC1)Nc1ccc(cc1C)C

InChI:

InChI=1/C18H19N3O/c1-13-8-9-16(14(2)10-13)20-18-19-11-17(22)21(18)12-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7286 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -4.35541	SlogP: 3.38014	Reactive groups: 0

Topological Properties
Globularity: 0.0723676	Sterimol/B1: 2.82323	Sterimol/B2: 4.21152	Sterimol/B3: 4.58606
Sterimol/B4: 5.92805	Sterimol/L: 15.4082

Surface and Volume Properties
Accessible surface: 537.159	Positive charged surface: 328.558	Negative charged surface: 208.6	Volume: 296.625
Hydrophobic surface: 477.41	Hydrophilic surface: 59.749

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.