MMsINC Database Search


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MMsINC code: MMs02213755

Type: Neutral
Formula: C₂₀H₁₅N₃O

SMILES:

Oc1ccccc1\C=N\c1ccc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H15N3O/c24-19-8-4-1-5-15(19)13-21-16-11-9-14(10-12-16)20-22-17-6-2-3-7-18(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)=78.3817 kcal/mol

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

Topological Properties
Globularity: 0.014155	Sterimol/B1: 2.14523	Sterimol/B2: 2.67007	Sterimol/B3: 3.80403
Sterimol/B4: 5.17805	Sterimol/L: 20.0427

Surface and Volume Properties
Accessible surface: 587.111	Positive charged surface: 337.106	Negative charged surface: 250.006	Volume: 307
Hydrophobic surface: 500.448	Hydrophilic surface: 86.663

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.