MMsINC Database Search


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MMsINC code: MMs02657000

Type: Neutral
Formula: C₉H₈N₂

SMILES:

n1cc(N)c2c(cccc2)c1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7859 kcal/mol

Physical Properties
Molecular Weight: 144.177 g/mol	logS: -1.7255	SlogP: 1.817	Reactive groups: 0

Topological Properties
Globularity: 2.03466e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09898	Sterimol/B3: 3.64443
Sterimol/B4: 4.84876	Sterimol/L: 9.92415

Surface and Volume Properties
Accessible surface: 321.369	Positive charged surface: 210.4	Negative charged surface: 99.8972	Volume: 146.25
Hydrophobic surface: 253.5	Hydrophilic surface: 67.869

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.