MMsINC Database Search


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MMsINC code: MMs01229778

Type: Neutral
Formula: C₈H₈N₂

SMILES:

n1c2c(n(c1)C)cccc2

InChI:

InChI=1/C8H8N2/c1-10-6-9-7-4-2-3-5-8(7)10/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.8033 kcal/mol

Physical Properties
Molecular Weight: 132.166 g/mol	logS: -1.69859	SlogP: 1.9325	Reactive groups: 0

Topological Properties
Globularity: 0.0187132	Sterimol/B1: 2.10187	Sterimol/B2: 2.51309	Sterimol/B3: 2.95305
Sterimol/B4: 4.67744	Sterimol/L: 10.1268

Surface and Volume Properties
Accessible surface: 316.154	Positive charged surface: 216.964	Negative charged surface: 99.1897	Volume: 136.125
Hydrophobic surface: 288.009	Hydrophilic surface: 28.145

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.