MMsINC Database Search


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MMsINC code: MMs02613709

Type: Neutral
Formula: C₁₈H₁₃N₃

SMILES:

n1c2c(cccc2)c(cc1)-c1cn(nc1)-c1ccccc1

InChI:

InChI=1/C18H13N3/c1-2-6-15(7-3-1)21-13-14(12-20-21)16-10-11-19-18-9-5-4-8-17(16)18/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1707 kcal/mol

Physical Properties
Molecular Weight: 271.323 g/mol	logS: -4.55371	SlogP: 4.0875	Reactive groups: 0

Topological Properties
Globularity: 0.0435958	Sterimol/B1: 2.5402	Sterimol/B2: 3.956	Sterimol/B3: 4.62943
Sterimol/B4: 5.16882	Sterimol/L: 15.9906

Surface and Volume Properties
Accessible surface: 501.609	Positive charged surface: 279.751	Negative charged surface: 217.702	Volume: 271
Hydrophobic surface: 454.612	Hydrophilic surface: 46.997

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.