MMsINC Database Search


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MMsINC code: MMs02189875

Type: Neutral
Formula: C₂₀H₁₅N₃O

SMILES:

Oc1ccccc1\C=N\c1cc(ccc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H15N3O/c24-19-11-4-1-6-15(19)13-21-16-8-5-7-14(12-16)20-22-17-9-2-3-10-18(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)=76.8678 kcal/mol

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

Topological Properties
Globularity: 0.0219646	Sterimol/B1: 2.14589	Sterimol/B2: 4.30092	Sterimol/B3: 4.4571
Sterimol/B4: 6.16768	Sterimol/L: 18.7107

Surface and Volume Properties
Accessible surface: 587.337	Positive charged surface: 338.322	Negative charged surface: 249.015	Volume: 307.375
Hydrophobic surface: 501.084	Hydrophilic surface: 86.253

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

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Ions/Tautomers related molecules: no related molecules available.