MMsINC Database Search


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MMsINC code: MMs01743432

Type: Tautomer
Formula: C₁₇H₁₇N₃

SMILES:

n1c2c(n(CC)c1\C=N/Cc1ccccc1)cccc2

InChI:

InChI=1/C17H17N3/c1-2-20-16-11-7-6-10-15(16)19-17(20)13-18-12-14-8-4-3-5-9-14/h3-11,13H,2,12H2,1H3/b18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4538 kcal/mol

Physical Properties
Molecular Weight: 263.344 g/mol	logS: -3.7264	SlogP: 4.2081	Reactive groups: 0

Topological Properties
Globularity: 0.0936231	Sterimol/B1: 2.40613	Sterimol/B2: 3.30209	Sterimol/B3: 4.5109
Sterimol/B4: 8.40379	Sterimol/L: 14.6926

Surface and Volume Properties
Accessible surface: 525.031	Positive charged surface: 321.933	Negative charged surface: 203.097	Volume: 276.125
Hydrophobic surface: 458.574	Hydrophilic surface: 66.457

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

search links for this molecule:

Parent related molecule:

MMs01743429
IBS-ZINC00509762