MMsINC Database Search


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MMsINC code: MMs00246576

Type: Neutral
Formula: C₁₆H₁₁ClFN₉O

SMILES:

Clc1cc(-c2nn(nn2)CC(=O)Nc2ccc(F)cc2)c(-n2nnnc2)cc1

InChI:

InChI=1/C16H11ClFN9O/c17-10-1-6-14(26-9-19-23-25-26)13(7-10)16-21-24-27(22-16)8-15(28)20-12-4-2-11(18)3-5-12/h1-7,9H,8H2,(H,20,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.289 kcal/mol

Physical Properties
Molecular Weight: 399.777 g/mol	logS: -4.60928	SlogP: 2.0134	Reactive groups: 0

Topological Properties
Globularity: 0.0436809	Sterimol/B1: 3.01985	Sterimol/B2: 4.64404	Sterimol/B3: 5.11626
Sterimol/B4: 6.61433	Sterimol/L: 17.5224

Surface and Volume Properties
Accessible surface: 615.143	Positive charged surface: 264.554	Negative charged surface: 318.599	Volume: 324.5
Hydrophobic surface: 492.812	Hydrophilic surface: 122.331

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	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.