MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01481329

Type: Neutral
Formula: C₁₄H₁₃ClN₄O₄

SMILES:

Clc1cc(NC(=O)COC(=O)c2nccnc2N)c(OC)cc1

InChI:

InChI=1/C14H13ClN4O4/c1-22-10-3-2-8(15)6-9(10)19-11(20)7-23-14(21)12-13(16)18-5-4-17-12/h2-6H,7H2,1H3,(H2,16,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.026 kcal/mol

Physical Properties
Molecular Weight: 336.735 g/mol	logS: -2.21649	SlogP: 1.5163	Reactive groups: 0

Topological Properties
Globularity: 0.0167853	Sterimol/B1: 2.36899	Sterimol/B2: 2.55512	Sterimol/B3: 3.58073
Sterimol/B4: 8.23319	Sterimol/L: 16.7544

Surface and Volume Properties
Accessible surface: 569.551	Positive charged surface: 382.457	Negative charged surface: 187.094	Volume: 283.75
Hydrophobic surface: 385.377	Hydrophilic surface: 184.174

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.