MMsINC Database Search


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MMsINC code: MMs01109301

Type: Ionized
Formula: C₁₅H₁₉Cl₃N₃O₂+

SMILES:

Clc1cc(Cl)c(Cl)cc1OCC(=O)NN=C1CC[NH+](CC1)CC

InChI:

InChI=1/C15H18Cl3N3O2/c1-2-21-5-3-10(4-6-21)19-20-15(22)9-23-14-8-12(17)11(16)7-13(14)18/h7-8H,2-6,9H2,1H3,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1443 kcal/mol

Physical Properties
Molecular Weight: 379.695 g/mol	logS: -4.46213	SlogP: 2.1964	Reactive groups: 0

Topological Properties
Globularity: 0.02503	Sterimol/B1: 3.04799	Sterimol/B2: 3.74014	Sterimol/B3: 3.7485
Sterimol/B4: 6.42709	Sterimol/L: 19.8827

Surface and Volume Properties
Accessible surface: 634.264	Positive charged surface: 334.456	Negative charged surface: 299.808	Volume: 330.5
Hydrophobic surface: 517.817	Hydrophilic surface: 116.447

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

MMs01109300
CHEMSTAR-ZINC04155469