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MMsINC code: MMs01845727

Type: Tautomer
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)=78.275 kcal/mol

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

Topological Properties
Globularity: 0.10958	Sterimol/B1: 2.16257	Sterimol/B2: 4.1196	Sterimol/B3: 4.71092
Sterimol/B4: 6.54226	Sterimol/L: 18.1519

Surface and Volume Properties
Accessible surface: 585.349	Positive charged surface: 304.177	Negative charged surface: 281.171	Volume: 325.75
Hydrophobic surface: 437.735	Hydrophilic surface: 147.614

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:

Parent related molecule:

MMs01845726
IBS-ZINC02370480