MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03430066

Type: Neutral
Formula: C₂₀H₁₅N₃O

SMILES:

Oc1ccccc1\C=N/c1ccccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H15N3O/c24-19-12-6-1-7-14(19)13-21-16-9-3-2-8-15(16)20-22-17-10-4-5-11-18(17)23-20/h1-13,24H,(H,22,23)/b21-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.989 kcal/mol

Physical Properties
Molecular Weight: 313.36 g/mol	logS: -6.05303	SlogP: 4.6861	Reactive groups: 0

Topological Properties
Globularity: 0.0954488	Sterimol/B1: 2.3122	Sterimol/B2: 5.23776	Sterimol/B3: 5.26304
Sterimol/B4: 5.7044	Sterimol/L: 15.2696

Surface and Volume Properties
Accessible surface: 541.803	Positive charged surface: 323.021	Negative charged surface: 218.782	Volume: 301.375
Hydrophobic surface: 447.057	Hydrophilic surface: 94.746

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.