MMsINC Database Search


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MMsINC code: MMs00021030

Type: Neutral
Formula: C₉H₈N₂

SMILES:

n1c2c(ccc1)c(N)ccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4509 kcal/mol

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

Topological Properties
Globularity: 2.26722e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09872	Sterimol/B3: 3.07504
Sterimol/B4: 5.56937	Sterimol/L: 9.8418

Surface and Volume Properties
Accessible surface: 321.108	Positive charged surface: 199.744	Negative charged surface: 115.829	Volume: 145.5
Hydrophobic surface: 247.86	Hydrophilic surface: 73.248

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.