MMsINC Database Search


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MMsINC code: MMs03207921

Type: Neutral
Formula: C₇H₈N₂

SMILES:

n1ccccc1\C=N\C

InChI:

InChI=1/C7H8N2/c1-8-6-7-4-2-3-5-9-7/h2-6H,1H3/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8491 kcal/mol

Physical Properties
Molecular Weight: 120.155 g/mol	logS: -0.38054	SlogP: 1.1303	Reactive groups: 0

Topological Properties
Globularity: 0.0135155	Sterimol/B1: 2.37449	Sterimol/B2: 2.3755	Sterimol/B3: 3.66865
Sterimol/B4: 3.9698	Sterimol/L: 10.9786

Surface and Volume Properties
Accessible surface: 324.63	Positive charged surface: 243.193	Negative charged surface: 81.4368	Volume: 131.125
Hydrophobic surface: 275.637	Hydrophilic surface: 48.993

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.