MMsINC Database Search


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MMsINC code: MMs02218474

Type: Neutral
Formula: C₁₁H₈N₂

SMILES:

[nH]1c2c(nc1)c1c(cc2)cccc1

InChI:

InChI=1/C11H8N2/c1-2-4-9-8(3-1)5-6-10-11(9)13-7-12-10/h1-7H,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6601 kcal/mol

Physical Properties
Molecular Weight: 168.199 g/mol	logS: -3.68246	SlogP: 2.7161	Reactive groups: 0

Topological Properties
Globularity: 2.57112e-07	Sterimol/B1: 2.0973	Sterimol/B2: 2.09887	Sterimol/B3: 3.98385
Sterimol/B4: 4.50627	Sterimol/L: 11.1489

Surface and Volume Properties
Accessible surface: 355.029	Positive charged surface: 210.358	Negative charged surface: 133.599	Volume: 166.5
Hydrophobic surface: 305.71	Hydrophilic surface: 49.319

Pharmacophoric Properties
Hydrogen bond donors: 2	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.