MMsINC Database Search


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MMsINC code: MMs01257725

Type: Neutral
Formula: C₁₆H₁₁FN₄O₃

SMILES:

Fc1ccccc1C(=O)NNC(=O)C1=NNC(=O)c2c1cccc2

InChI:

InChI=1/C16H11FN4O3/c17-12-8-4-3-7-11(12)15(23)20-21-16(24)13-9-5-1-2-6-10(9)14(22)19-18-13/h1-8H,(H,19,22)(H,20,23)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.643 kcal/mol

Physical Properties
Molecular Weight: 326.287 g/mol	logS: -4.71139	SlogP: 0.7344	Reactive groups: 0

Topological Properties
Globularity: 2.41572e-07	Sterimol/B1: 2.09914	Sterimol/B2: 2.10143	Sterimol/B3: 2.56461
Sterimol/B4: 7.13786	Sterimol/L: 17.2071

Surface and Volume Properties
Accessible surface: 529.572	Positive charged surface: 265.361	Negative charged surface: 264.211	Volume: 276.625
Hydrophobic surface: 344.897	Hydrophilic surface: 184.675

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.