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MMsINC code: MMs01724062

Type: Tautomer
Formula: C₁₈H₁₅ClN₄O₃

SMILES:

Clc1cc(ccc1N\N=C/1\C(=NN(C\1=O)c1ccc(cc1)C(O)=O)C)C

InChI:

InChI=1/C18H15ClN4O3/c1-10-3-8-15(14(19)9-10)20-21-16-11(2)22-23(17(16)24)13-6-4-12(5-7-13)18(25)26/h3-9,20H,1-2H3,(H,25,26)/b21-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.758 kcal/mol

Physical Properties
Molecular Weight: 370.796 g/mol	logS: -5.3001	SlogP: 3.53722	Reactive groups: 0

Topological Properties
Globularity: 0.00331544	Sterimol/B1: 2.51209	Sterimol/B2: 2.51541	Sterimol/B3: 4.00257
Sterimol/B4: 7.18336	Sterimol/L: 19.4513

Surface and Volume Properties
Accessible surface: 615.975	Positive charged surface: 317.911	Negative charged surface: 298.063	Volume: 328.25
Hydrophobic surface: 458.928	Hydrophilic surface: 157.047

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

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Parent related molecule:

MMs01724061
ENAMINE-ZINC07167326