MMsINC Database Search


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MMsINC code: MMs02704194

Type: Neutral
Formula: C₂₀H₁₅N₃O

SMILES:

Oc1ccc(-n2cccc2\C=N\c2cc3c(nccc3)cc2)cc1

InChI:

InChI=1/C20H15N3O/c24-19-8-6-17(7-9-19)23-12-2-4-18(23)14-22-16-5-10-20-15(13-16)3-1-11-21-20/h1-14,24H/b22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5794 kcal/mol

Physical Properties
Molecular Weight: 313.36 g/mol	logS: -3.85022	SlogP: 4.4817	Reactive groups: 0

Topological Properties
Globularity: 0.0534733	Sterimol/B1: 2.58357	Sterimol/B2: 4.25022	Sterimol/B3: 5.41635
Sterimol/B4: 6.34949	Sterimol/L: 15.8078

Surface and Volume Properties
Accessible surface: 577.776	Positive charged surface: 328.973	Negative charged surface: 243.267	Volume: 306.25
Hydrophobic surface: 469.701	Hydrophilic surface: 108.075

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.