MMsINC Database Search


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MMsINC code: MMs00966700

Type: Neutral
Formula: C₁₉H₁₅N₃O

SMILES:

O=C1N(C(Nc2ccccc2)c2c1cccc2)c1cccnc1

InChI:

InChI=1/C19H15N3O/c23-19-17-11-5-4-10-16(17)18(21-14-7-2-1-3-8-14)22(19)15-9-6-12-20-13-15/h1-13,18,21H/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2199 kcal/mol

Physical Properties
Molecular Weight: 301.349 g/mol	logS: -3.58467	SlogP: 3.9482	Reactive groups: 0

Topological Properties
Globularity: 0.0955855	Sterimol/B1: 2.097	Sterimol/B2: 3.47853	Sterimol/B3: 4.07535
Sterimol/B4: 9.38557	Sterimol/L: 13.5905

Surface and Volume Properties
Accessible surface: 523.425	Positive charged surface: 310.558	Negative charged surface: 212.867	Volume: 291.625
Hydrophobic surface: 460.996	Hydrophilic surface: 62.429

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.