MMsINC Database Search


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

MMsINC code: MMs01845726

Type: Neutral
Formula: C₁₈H₁₅ClN₄O₃

SMILES:

Clc1ccc(N2C(=O)C(/C(=N/Cc3cccnc3)/C)C(=O)NC2=O)cc1

InChI:

InChI=1/C18H15ClN4O3/c1-11(21-10-12-3-2-8-20-9-12)15-16(24)22-18(26)23(17(15)25)14-6-4-13(19)5-7-14/h2-9,15H,10H2,1H3,(H,22,24,26)/b21-11+/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1934 kcal/mol

Physical Properties
Molecular Weight: 370.796 g/mol	logS: -3.67967	SlogP: 2.8615	Reactive groups: 0

Topological Properties
Globularity: 0.142194	Sterimol/B1: 2.72121	Sterimol/B2: 3.17242	Sterimol/B3: 4.99995
Sterimol/B4: 8.43956	Sterimol/L: 14.5074

Surface and Volume Properties
Accessible surface: 586.391	Positive charged surface: 320.379	Negative charged surface: 266.012	Volume: 327
Hydrophobic surface: 435.193	Hydrophilic surface: 151.198

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs01845727
IBS-ZINC02370480