MMsINC Database Search


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MMsINC code: MMs00006083

Type: Neutral
Formula: C₉H₈N₂

SMILES:

n1c2c(cc(N)cc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0451 kcal/mol

Physical Properties
Molecular Weight: 144.177 g/mol	logS: -1.6943	SlogP: 1.817	Reactive groups: 0

Topological Properties
Globularity: 2.20966e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09888	Sterimol/B3: 3.16635
Sterimol/B4: 5.00664	Sterimol/L: 10.6705

Surface and Volume Properties
Accessible surface: 327.2	Positive charged surface: 207.677	Negative charged surface: 113.987	Volume: 146.875
Hydrophobic surface: 243.864	Hydrophilic surface: 83.336

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.