MMsINC Database Search


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MMsINC code: MMs02163173

Type: Neutral
Formula: C₁₄H₁₉Cl₂N₃O₃

SMILES:

Clc1c(NC(=O)NCCNC(OC(C)(C)C)=O)cccc1Cl

InChI:

InChI=1/C14H19Cl2N3O3/c1-14(2,3)22-13(21)18-8-7-17-12(20)19-10-6-4-5-9(15)11(10)16/h4-6H,7-8H2,1-3H3,(H,18,21)(H2,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2333 kcal/mol

Physical Properties
Molecular Weight: 348.23 g/mol	logS: -4.12779	SlogP: 3.6396	Reactive groups: 0

Topological Properties
Globularity: 0.0244076	Sterimol/B1: 2.08836	Sterimol/B2: 4.2393	Sterimol/B3: 4.73189
Sterimol/B4: 4.86085	Sterimol/L: 19.9384

Surface and Volume Properties
Accessible surface: 603.109	Positive charged surface: 342.463	Negative charged surface: 260.646	Volume: 305.625
Hydrophobic surface: 442.308	Hydrophilic surface: 160.801

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Ions/Tautomers related molecules: no related molecules available.