MMsINC Database Search


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MMsINC code: MMs00007936

Type: Neutral
Formula: C₉H₈N₂

SMILES:

n1c2c(ncc1)cccc2C

InChI:

InChI=1/C9H8N2/c1-7-3-2-4-8-9(7)11-6-5-10-8/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7071 kcal/mol

Physical Properties
Molecular Weight: 144.177 g/mol	logS: -0.84455	SlogP: 1.93822	Reactive groups: 0

Topological Properties
Globularity: 0.0194943	Sterimol/B1: 2.10195	Sterimol/B2: 2.15688	Sterimol/B3: 2.51198
Sterimol/B4: 6.4981	Sterimol/L: 9.97966

Surface and Volume Properties
Accessible surface: 327.985	Positive charged surface: 227.584	Negative charged surface: 100.401	Volume: 145
Hydrophobic surface: 292.518	Hydrophilic surface: 35.467

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.