MMsINC Database Search


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MMsINC code: MMs03217019

Type: Neutral
Formula: C₁₂H₁₀N₂

SMILES:

n1cc2n(c3c(c2cc1)cccc3)C

InChI:

InChI=1/C12H10N2/c1-14-11-5-3-2-4-9(11)10-6-7-13-8-12(10)14/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2384 kcal/mol

Physical Properties
Molecular Weight: 182.226 g/mol	logS: -2.15733	SlogP: 3.0857	Reactive groups: 0

Topological Properties
Globularity: 0.0119078	Sterimol/B1: 1.969	Sterimol/B2: 2.1046	Sterimol/B3: 2.51293
Sterimol/B4: 7.13169	Sterimol/L: 11.2474

Surface and Volume Properties
Accessible surface: 374.668	Positive charged surface: 245.738	Negative charged surface: 117.534	Volume: 186.125
Hydrophobic surface: 357.716	Hydrophilic surface: 16.952

Pharmacophoric Properties
Hydrogen bond donors: 0	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.