MMsINC Database Search


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MMsINC code: MMs00370726

Type: Neutral
Formula: C₁₇H₁₅ClN₄O₃

SMILES:

Clc1cc(NC(=O)CCc2onc(n2)-c2cccnc2)ccc1OC

InChI:

InChI=1/C17H15ClN4O3/c1-24-14-5-4-12(9-13(14)18)20-15(23)6-7-16-21-17(22-25-16)11-3-2-8-19-10-11/h2-5,8-10H,6-7H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2719 kcal/mol

Physical Properties
Molecular Weight: 358.785 g/mol	logS: -4.62364	SlogP: 3.36487	Reactive groups: 0

Topological Properties
Globularity: 0.0281026	Sterimol/B1: 2.2256	Sterimol/B2: 3.46201	Sterimol/B3: 3.52116
Sterimol/B4: 6.10299	Sterimol/L: 20.9482

Surface and Volume Properties
Accessible surface: 625.198	Positive charged surface: 392.321	Negative charged surface: 232.877	Volume: 315.75
Hydrophobic surface: 513.792	Hydrophilic surface: 111.406

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules: no related molecules available.