MMsINC Database Search


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MMsINC code: MMs00005915

Type: Neutral
Formula: C₈H₆N₂

SMILES:

n1c2c(cccc2)cnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3233 kcal/mol

Physical Properties
Molecular Weight: 130.15 g/mol	logS: -2.13442	SlogP: 1.6298	Reactive groups: 0

Topological Properties
Globularity: 2.24245e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09862	Sterimol/B3: 3.28202
Sterimol/B4: 4.64833	Sterimol/L: 9.55782

Surface and Volume Properties
Accessible surface: 298.57	Positive charged surface: 189.15	Negative charged surface: 103.884	Volume: 130.375
Hydrophobic surface: 229.173	Hydrophilic surface: 69.397

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.