MMsINC Database Search


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MMsINC code: MMs00006090

Type: Neutral
Formula: C₇H₆N₂

SMILES:

[nH]1c2ncccc2cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0156 kcal/mol

Physical Properties
Molecular Weight: 118.139 g/mol	logS: -2.12626	SlogP: 1.5629	Reactive groups: 0

Topological Properties
Globularity: 2.49169e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09846	Sterimol/B3: 3.35873
Sterimol/B4: 3.81948	Sterimol/L: 9.57915

Surface and Volume Properties
Accessible surface: 290.979	Positive charged surface: 179.026	Negative charged surface: 105.294	Volume: 117.75
Hydrophobic surface: 218.648	Hydrophilic surface: 72.331

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.