MMsINC Database Search


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MMsINC code: MMs00004095

Type: Neutral
Formula: C₁₄H₁₂N₂

SMILES:

n1c2c(ccc1C)ccc1c2nc(cc1)C

InChI:

InChI=1/C14H12N2/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3873 kcal/mol

Physical Properties
Molecular Weight: 208.264 g/mol	logS: -3.18874	SlogP: 3.39984	Reactive groups: 0

Topological Properties
Globularity: 0.0133081	Sterimol/B1: 2.23568	Sterimol/B2: 2.51207	Sterimol/B3: 2.5133
Sterimol/B4: 7.32976	Sterimol/L: 12.0628

Surface and Volume Properties
Accessible surface: 430.769	Positive charged surface: 255.544	Negative charged surface: 164.323	Volume: 214.25
Hydrophobic surface: 399.758	Hydrophilic surface: 31.011

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.