MMsINC Database Search


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MMsINC code: MMs03547025

Type: Neutral
Formula: C₁₃H₁₀N₂

SMILES:

n1c2c(c3c(cccc3)c1N)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1438 kcal/mol

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

Topological Properties
Globularity: 1.0114e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09857	Sterimol/B3: 2.4889
Sterimol/B4: 7.23662	Sterimol/L: 11.9732

Surface and Volume Properties
Accessible surface: 386.415	Positive charged surface: 205.929	Negative charged surface: 163.88	Volume: 193.25
Hydrophobic surface: 299.878	Hydrophilic surface: 86.537

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.