MMsINC Database Search


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MMsINC code: MMs03547580

Type: Neutral
Formula: C₁₃H₁₀N₂

SMILES:

n1c2c3c(ccc2ccc1N)cccc3

InChI:

InChI=1/C13H10N2/c14-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)15-12/h1-8H,(H2,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4222 kcal/mol

Physical Properties
Molecular Weight: 194.237 g/mol	logS: -3.88344	SlogP: 2.9702	Reactive groups: 0

Topological Properties
Globularity: 3.1083e-07	Sterimol/B1: 2.09737	Sterimol/B2: 2.10182	Sterimol/B3: 3.56228
Sterimol/B4: 5.6433	Sterimol/L: 12.0662

Surface and Volume Properties
Accessible surface: 395.002	Positive charged surface: 219.05	Negative charged surface: 159.345	Volume: 196.125
Hydrophobic surface: 304.806	Hydrophilic surface: 90.196

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.