MMsINC Database Search


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MMsINC code: MMs01295113

Type: Tautomer
Formula: C₁₇H₁₆ClN₃

SMILES:

Clc1ccccc1\C=N\c1nc2c(n1CCC)cccc2

InChI:

InChI=1/C17H16ClN3/c1-2-11-21-16-10-6-5-9-15(16)20-17(21)19-12-13-7-3-4-8-14(13)18/h3-10,12H,2,11H2,1H3/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5111 kcal/mol

Physical Properties
Molecular Weight: 297.789 g/mol	logS: -5.48834	SlogP: 5.1167	Reactive groups: 0

Topological Properties
Globularity: 0.0234076	Sterimol/B1: 2.03626	Sterimol/B2: 2.42553	Sterimol/B3: 3.1291
Sterimol/B4: 9.27933	Sterimol/L: 15.8914

Surface and Volume Properties
Accessible surface: 527.088	Positive charged surface: 311.284	Negative charged surface: 215.805	Volume: 289.375
Hydrophobic surface: 461.205	Hydrophilic surface: 65.883

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01295112
ENAMINE-ZINC03173925