MMsINC Database Search


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MMsINC code: MMs02214080

Type: Neutral
Formula: C₈H₆N₂

SMILES:

n1c2c(nccc2)ccc1

InChI:

InChI=1/C8H6N2/c1-3-7-8(9-5-1)4-2-6-10-7/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6144 kcal/mol

Physical Properties
Molecular Weight: 130.15 g/mol	logS: -0.68408	SlogP: 1.6298	Reactive groups: 0

Topological Properties
Globularity: 2.43178e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09848	Sterimol/B3: 3.42044
Sterimol/B4: 4.16327	Sterimol/L: 9.86519

Surface and Volume Properties
Accessible surface: 302.441	Positive charged surface: 199.111	Negative charged surface: 103.329	Volume: 130.625
Hydrophobic surface: 257.102	Hydrophilic surface: 45.339

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.