MMsINC Database Search


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MMsINC code: MMs00115019

Type: Tautomer
Formula: C₁₅H₁₄N₂

SMILES:

n1c2c(n(CC)c1-c1ccccc1)cccc2

InChI:

InChI=1/C15H14N2/c1-2-17-14-11-7-6-10-13(14)16-15(17)12-8-4-3-5-9-12/h3-11H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2574 kcal/mol

Physical Properties
Molecular Weight: 222.291 g/mol	logS: -4.71146	SlogP: 3.9896	Reactive groups: 0

Topological Properties
Globularity: 0.031514	Sterimol/B1: 2.20282	Sterimol/B2: 2.48462	Sterimol/B3: 3.46294
Sterimol/B4: 7.20391	Sterimol/L: 13.7411

Surface and Volume Properties
Accessible surface: 442.214	Positive charged surface: 255.996	Negative charged surface: 186.218	Volume: 228.25
Hydrophobic surface: 403.653	Hydrophilic surface: 38.561

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs00115018
ASINEX-ZINC00306033