MMsINC Database Search


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MMsINC code: MMs03801676

Type: Neutral
Formula: C₇H₇N₂+

SMILES:

[n+]12c([nH]cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.149 kcal/mol

Physical Properties
Molecular Weight: 119.147 g/mol	logS: -1.5829	SlogP: 0.7534	Reactive groups: 0

Topological Properties
Globularity: 2.35516e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09832	Sterimol/B3: 3.28481
Sterimol/B4: 4.5712	Sterimol/L: 9.51

Surface and Volume Properties
Accessible surface: 291.51	Positive charged surface: 229.167	Negative charged surface: 62.3431	Volume: 122.75
Hydrophobic surface: 184.235	Hydrophilic surface: 107.275

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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.