MMsINC Database Search


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MMsINC code: MMs01481320

Type: Neutral
Formula: C₁₅H₁₅ClN₄O₄

SMILES:

Clc1cc(OC)c(NC(=O)COC(=O)c2nccnc2N)cc1C

InChI:

InChI=1/C15H15ClN4O4/c1-8-5-10(11(23-2)6-9(8)16)20-12(21)7-24-15(22)13-14(17)19-4-3-18-13/h3-6H,7H2,1-2H3,(H2,17,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.112 kcal/mol

Physical Properties
Molecular Weight: 350.762 g/mol	logS: -2.37696	SlogP: 1.82472	Reactive groups: 0

Topological Properties
Globularity: 0.0195776	Sterimol/B1: 1.969	Sterimol/B2: 2.54088	Sterimol/B3: 3.51909
Sterimol/B4: 8.72737	Sterimol/L: 17.6373

Surface and Volume Properties
Accessible surface: 593.043	Positive charged surface: 407.387	Negative charged surface: 185.656	Volume: 300.5
Hydrophobic surface: 411.134	Hydrophilic surface: 181.909

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.