MMsINC Database Search


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MMsINC code: MMs02737557

Type: Neutral
Formula: C₂₀H₁₅N₃

SMILES:

n1c(c2c(nc1-c1ccccc1)cccc2)-c1cc(N)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3464 kcal/mol

Physical Properties
Molecular Weight: 297.361 g/mol	logS: -6.93614	SlogP: 4.546	Reactive groups: 0

Topological Properties
Globularity: 0.0385884	Sterimol/B1: 2.90957	Sterimol/B2: 3.47683	Sterimol/B3: 3.66979
Sterimol/B4: 8.26815	Sterimol/L: 15.2245

Surface and Volume Properties
Accessible surface: 542.594	Positive charged surface: 302.063	Negative charged surface: 227.603	Volume: 295.125
Hydrophobic surface: 453.512	Hydrophilic surface: 89.082

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.