MMsINC Database Search


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

MMsINC code: MMs01889219

Type: Neutral
Formula: C₁₉H₁₂ClN₃O₃

SMILES:

Clc1ccc(cc1NC(=O)\C=C\c1occc1)-c1oc2cccnc2n1

InChI:

InChI=1/C19H12ClN3O3/c20-14-7-5-12(19-23-18-16(26-19)4-1-9-21-18)11-15(14)22-17(24)8-6-13-3-2-10-25-13/h1-11H,(H,22,24)/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0278 kcal/mol

Physical Properties
Molecular Weight: 365.776 g/mol	logS: -8.1137	SlogP: 4.7881	Reactive groups: 0

Topological Properties
Globularity: 0.00551262	Sterimol/B1: 2.50668	Sterimol/B2: 2.59671	Sterimol/B3: 3.40401
Sterimol/B4: 9.40259	Sterimol/L: 18.7466

Surface and Volume Properties
Accessible surface: 623.191	Positive charged surface: 311.006	Negative charged surface: 312.185	Volume: 320.375
Hydrophobic surface: 517.707	Hydrophilic surface: 105.484

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.