MMsINC Database Search


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MMsINC code: MMs00930570

Type: Neutral
Formula: C₁₆H₁₀ClN₅O₂

SMILES:

Clc1cc2nc(oc2cc1)-c1ccc(NC(=O)c2nc[nH]n2)cc1

InChI:

InChI=1/C16H10ClN5O2/c17-10-3-6-13-12(7-10)21-16(24-13)9-1-4-11(5-2-9)20-15(23)14-18-8-19-22-14/h1-8H,(H,20,23)(H,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9596 kcal/mol

Physical Properties
Molecular Weight: 339.742 g/mol	logS: -5.83515	SlogP: 3.5186	Reactive groups: 0

Topological Properties
Globularity: 0.00444373	Sterimol/B1: 2.12815	Sterimol/B2: 2.89311	Sterimol/B3: 3.21937
Sterimol/B4: 4.96941	Sterimol/L: 20.4763

Surface and Volume Properties
Accessible surface: 565.911	Positive charged surface: 301.997	Negative charged surface: 263.914	Volume: 287.375
Hydrophobic surface: 393.962	Hydrophilic surface: 171.949

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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Ions/Tautomers related molecules: no related molecules available.