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MMsINC code: MMs01870974

Type: Tautomer
Formula: C₁₇H₁₆ClN₅O₃

SMILES:

Clc1ccccc1N1C(=O)\C(=C/NCCCn2ccnc2)\C(=O)NC1=O

InChI:

InChI=1/C17H16ClN5O3/c18-13-4-1-2-5-14(13)23-16(25)12(15(24)21-17(23)26)10-19-6-3-8-22-9-7-20-11-22/h1-2,4-5,7,9-11,19H,3,6,8H2,(H,21,24,26)/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4807 kcal/mol

Physical Properties
Molecular Weight: 373.8 g/mol	logS: -3.52339	SlogP: 1.9495	Reactive groups: 0

Topological Properties
Globularity: 0.0416921	Sterimol/B1: 2.41972	Sterimol/B2: 3.00312	Sterimol/B3: 5.16813
Sterimol/B4: 5.95713	Sterimol/L: 20.0535

Surface and Volume Properties
Accessible surface: 615.573	Positive charged surface: 366.261	Negative charged surface: 249.311	Volume: 328.375
Hydrophobic surface: 445.582	Hydrophilic surface: 169.991

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs01870973
IBS-ZINC03833756