MMsINC Database Search


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

MMsINC code: MMs00787290

Type: Neutral
Formula: C₁₅H₁₃Cl₂N₃O₃

SMILES:

Clc1cc(Cl)ccc1OC(C(O\N=C(/N)\c1ccncc1)=O)C

InChI:

InChI=1/C15H13Cl2N3O3/c1-9(22-13-3-2-11(16)8-12(13)17)15(21)23-20-14(18)10-4-6-19-7-5-10/h2-9H,1H3,(H2,18,20)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.742 kcal/mol

Physical Properties
Molecular Weight: 354.193 g/mol	logS: -4.5427	SlogP: 3.0194	Reactive groups: 0

Topological Properties
Globularity: 0.0301014	Sterimol/B1: 2.37717	Sterimol/B2: 2.83151	Sterimol/B3: 5.05406
Sterimol/B4: 6.33236	Sterimol/L: 19.1349

Surface and Volume Properties
Accessible surface: 593.771	Positive charged surface: 306.267	Negative charged surface: 287.504	Volume: 298.125
Hydrophobic surface: 453.195	Hydrophilic surface: 140.576

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.