MMsINC Database Search


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MMsINC code: MMs02696689

Type: Neutral
Formula: C₁₈H₁₅N₃

SMILES:

n1c2c(n(C)c1Nc1c3c(ccc1)cccc3)cccc2

InChI:

InChI=1/C18H15N3/c1-21-17-12-5-4-10-16(17)20-18(21)19-15-11-6-8-13-7-2-3-9-14(13)15/h2-12H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.804 kcal/mol

Physical Properties
Molecular Weight: 273.339 g/mol	logS: -5.79853	SlogP: 4.8293	Reactive groups: 0

Topological Properties
Globularity: 0.00736505	Sterimol/B1: 1.969	Sterimol/B2: 2.54696	Sterimol/B3: 2.65741
Sterimol/B4: 7.76053	Sterimol/L: 15.9254

Surface and Volume Properties
Accessible surface: 504.15	Positive charged surface: 295.043	Negative charged surface: 198.549	Volume: 273.625
Hydrophobic surface: 477.567	Hydrophilic surface: 26.583

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.