MMsINC Database Search


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

MMsINC code: MMs00400297

Type: Tautomer
Formula: C₁₈H₁₈ClN₃O₃

SMILES:

Clc1cc(NC(=O)\C=C(\NNC(=O)c2cccc(C)c2O)/C)ccc1

InChI:

InChI=1/C18H18ClN3O3/c1-11-5-3-8-15(17(11)24)18(25)22-21-12(2)9-16(23)20-14-7-4-6-13(19)10-14/h3-10,21,24H,1-2H3,(H,20,23)(H,22,25)/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.464 kcal/mol

Physical Properties
Molecular Weight: 359.813 g/mol	logS: -4.33627	SlogP: 3.13092	Reactive groups: 0

Topological Properties
Globularity: 0.00869641	Sterimol/B1: 2.73958	Sterimol/B2: 2.97899	Sterimol/B3: 4.14548
Sterimol/B4: 6.16179	Sterimol/L: 19.2764

Surface and Volume Properties
Accessible surface: 623.445	Positive charged surface: 321.426	Negative charged surface: 302.019	Volume: 325
Hydrophobic surface: 494.861	Hydrophilic surface: 128.584

Pharmacophoric Properties
Hydrogen bond donors: 4	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:

Parent related molecule:

MMs00400296
ASINEX-ZINC04904279