MMsINC Database Search


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MMsINC code: MMs02635800

Type: Neutral
Formula: C₉H₈N₂

SMILES:

n1ccc2c(cccc2)c1N

InChI:

InChI=1/C9H8N2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H2,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2144 kcal/mol

Physical Properties
Molecular Weight: 144.177 g/mol	logS: -2.03676	SlogP: 1.817	Reactive groups: 0

Topological Properties
Globularity: 2.73256e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09891	Sterimol/B3: 4.08493
Sterimol/B4: 4.38062	Sterimol/L: 9.4411

Surface and Volume Properties
Accessible surface: 320.774	Positive charged surface: 195.322	Negative charged surface: 114.381	Volume: 145.125
Hydrophobic surface: 239.937	Hydrophilic surface: 80.837

Pharmacophoric Properties
Hydrogen bond donors: 1	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.