MMsINC Database Search


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MMsINC code: MMs02387199

Type: Neutral
Formula: C₁₆H₁₀N₂

SMILES:

n1c2c3c(ccc2nc2c1cccc2)cccc3

InChI:

InChI=1/C16H10N2/c1-2-6-12-11(5-1)9-10-15-16(12)18-14-8-4-3-7-13(14)17-15/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2546 kcal/mol

Physical Properties
Molecular Weight: 230.27 g/mol	logS: -4.37744	SlogP: 3.9362	Reactive groups: 0

Topological Properties
Globularity: 9.31843e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.1	Sterimol/B3: 3.53974
Sterimol/B4: 5.88118	Sterimol/L: 14.1155

Surface and Volume Properties
Accessible surface: 439.793	Positive charged surface: 229.449	Negative charged surface: 199.273	Volume: 230.375
Hydrophobic surface: 392.362	Hydrophilic surface: 47.431

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.