MMsINC Database Search


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MMsINC code: MMs02677495

Type: Neutral
Formula: C₁₄H₁₀N₂

SMILES:

n1cnccc1-c1cc2c(cc1)cccc2

InChI:

InChI=1/C14H10N2/c1-2-4-12-9-13(6-5-11(12)3-1)14-7-8-15-10-16-14/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6833 kcal/mol

Physical Properties
Molecular Weight: 206.248 g/mol	logS: -4.5608	SlogP: 3.2968	Reactive groups: 0

Topological Properties
Globularity: 2.05339e-07	Sterimol/B1: 2.09724	Sterimol/B2: 2.09873	Sterimol/B3: 4.24302
Sterimol/B4: 4.27316	Sterimol/L: 13.5102

Surface and Volume Properties
Accessible surface: 418.455	Positive charged surface: 240.616	Negative charged surface: 161.232	Volume: 207.5
Hydrophobic surface: 353.841	Hydrophilic surface: 64.614

Pharmacophoric Properties
Hydrogen bond donors: 0	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.