MMsINC Database Search


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MMsINC code: MMs02193887

Type: Neutral
Formula: C₁₁H₈N₂

SMILES:

[nH]1c2c(nc1)cc1c(c2)cccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.925 kcal/mol

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

Topological Properties
Globularity: 1.40234e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09837	Sterimol/B3: 3.18786
Sterimol/B4: 4.89581	Sterimol/L: 11.9223

Surface and Volume Properties
Accessible surface: 360.074	Positive charged surface: 209.066	Negative charged surface: 139.936	Volume: 166.5
Hydrophobic surface: 304.831	Hydrophilic surface: 55.243

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.