MMsINC Database Search


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MMsINC code: MMs03295199

Type: Neutral
Formula: C₁₅H₁₁N₃

SMILES:

n1cn(nc1)C1c2c(-c3c1cccc3)cccc2

InChI:

InChI=1/C15H11N3/c1-3-7-13-11(5-1)12-6-2-4-8-14(12)15(13)18-10-16-9-17-18/h1-10,15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9825 kcal/mol

Physical Properties
Molecular Weight: 233.274 g/mol	logS: -4.19407	SlogP: 2.9917	Reactive groups: 0

Topological Properties
Globularity: 0.114923	Sterimol/B1: 2.43309	Sterimol/B2: 3.07094	Sterimol/B3: 3.70263
Sterimol/B4: 8.87641	Sterimol/L: 11.9305

Surface and Volume Properties
Accessible surface: 435.941	Positive charged surface: 254.568	Negative charged surface: 173.628	Volume: 229.375
Hydrophobic surface: 364.743	Hydrophilic surface: 71.198

Pharmacophoric Properties
Hydrogen bond donors: 0	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.