MMsINC Database Search


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MMsINC code: MMs02203629

Type: Neutral
Formula: C₂₀H₁₅N₃

SMILES:

N(=Nc1ccccc1)c1c2c(ccc1N)cc1c(c2)cccc1

InChI:

InChI=1/C20H15N3/c21-19-11-10-16-12-14-6-4-5-7-15(14)13-18(16)20(19)23-22-17-8-2-1-3-9-17/h1-13H,21H2/b23-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.725 kcal/mol

Physical Properties
Molecular Weight: 297.361 g/mol	logS: -6.75432	SlogP: 5.9906	Reactive groups: 0

Topological Properties
Globularity: 0.000672591	Sterimol/B1: 2.20086	Sterimol/B2: 2.2479	Sterimol/B3: 4.27451
Sterimol/B4: 7.9615	Sterimol/L: 14.8365

Surface and Volume Properties
Accessible surface: 528.35	Positive charged surface: 269.841	Negative charged surface: 237.61	Volume: 296.75
Hydrophobic surface: 477.435	Hydrophilic surface: 50.915

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.