MMsINC Database Search


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MMsINC code: MMs00006698

Type: Neutral
Formula: C₇H₆N₂

SMILES:

[nH]1ncc2c1cccc2

InChI:

InChI=1/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2466 kcal/mol

Physical Properties
Molecular Weight: 118.139 g/mol	logS: -1.6676	SlogP: 1.5629	Reactive groups: 0

Topological Properties
Globularity: 7.30882e-07	Sterimol/B1: 2.0973	Sterimol/B2: 2.10188	Sterimol/B3: 3.21275
Sterimol/B4: 4.69765	Sterimol/L: 8.93377

Surface and Volume Properties
Accessible surface: 288.096	Positive charged surface: 169.138	Negative charged surface: 113.114	Volume: 119
Hydrophobic surface: 225.704	Hydrophilic surface: 62.392

Pharmacophoric Properties
Hydrogen bond donors: 2	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.