MMsINC Database Search


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MMsINC code: MMs01737220

Type: Neutral
Formula: C₁₁H₈N₂

SMILES:

[nH]1c2c(c3c(nccc3)cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7891 kcal/mol

Physical Properties
Molecular Weight: 168.199 g/mol	logS: -2.26332	SlogP: 2.7161	Reactive groups: 0

Topological Properties
Globularity: 1.98053e-07	Sterimol/B1: 2.09717	Sterimol/B2: 2.0983	Sterimol/B3: 3.03637
Sterimol/B4: 5.71139	Sterimol/L: 11.1413

Surface and Volume Properties
Accessible surface: 353.642	Positive charged surface: 199.415	Negative charged surface: 142.605	Volume: 167.625
Hydrophobic surface: 275.965	Hydrophilic surface: 77.677

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.