MMsINC Database Search


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MMsINC code: MMs00003649

Type: Neutral
Formula: C₁₁H₈N₂

SMILES:

[nH]1c2c(c3c1cncc3)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4892 kcal/mol

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

Topological Properties
Globularity: 9.21995e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09909	Sterimol/B3: 2.81161
Sterimol/B4: 5.16421	Sterimol/L: 11.3081

Surface and Volume Properties
Accessible surface: 358.269	Positive charged surface: 217.07	Negative charged surface: 130.342	Volume: 168.125
Hydrophobic surface: 319.332	Hydrophilic surface: 38.937

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.