MMsINC Database Search


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MMsINC code: MMs02216545

Type: Neutral
Formula: C₁₃H₁₀N₂

SMILES:

n1n(c2c(cccc2)c1)-c1ccccc1

InChI:

InChI=1/C13H10N2/c1-2-7-12(8-3-1)15-13-9-5-4-6-11(13)10-14-15/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4008 kcal/mol

Physical Properties
Molecular Weight: 194.237 g/mol	logS: -3.38547	SlogP: 3.0255	Reactive groups: 0

Topological Properties
Globularity: 0.0281008	Sterimol/B1: 2.55491	Sterimol/B2: 2.68394	Sterimol/B3: 3.74301
Sterimol/B4: 5.18587	Sterimol/L: 12.6204

Surface and Volume Properties
Accessible surface: 401.76	Positive charged surface: 215.421	Negative charged surface: 180.595	Volume: 198.5
Hydrophobic surface: 388.074	Hydrophilic surface: 13.686

Pharmacophoric Properties
Hydrogen bond donors: 0	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.