MMsINC Database Search


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MMsINC code: MMs00132198

Type: Tautomer
Formula: C₁₉H₂₀ClN₃

SMILES:

Clc1ccc(cc1)-c1nc2n(C=C(C=C2)C)c1NC1CCCC1

InChI:

InChI=1/C19H20ClN3/c1-13-6-11-17-22-18(14-7-9-15(20)10-8-14)19(23(17)12-13)21-16-4-2-3-5-16/h6-12,16,21H,2-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.067 kcal/mol

Physical Properties
Molecular Weight: 325.843 g/mol	logS: -4.82578	SlogP: 5.4456	Reactive groups: 0

Topological Properties
Globularity: 0.0619775	Sterimol/B1: 3.04273	Sterimol/B2: 3.64108	Sterimol/B3: 4.20566
Sterimol/B4: 7.82557	Sterimol/L: 15.5021

Surface and Volume Properties
Accessible surface: 564.926	Positive charged surface: 309.589	Negative charged surface: 255.337	Volume: 315.375
Hydrophobic surface: 548.822	Hydrophilic surface: 16.104

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00132197
ASINEX-ZINC00417891