MMsINC Database Search


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MMsINC code: MMs02054105

Type: Neutral
Formula: C₁₆H₁₁F₂N₃O₂

SMILES:

Fc1cc(F)ccc1NC(=O)C1=CN=C2N(C=C(C=C2)C)C1=O

InChI:

InChI=1/C16H11F2N3O2/c1-9-2-5-14-19-7-11(16(23)21(14)8-9)15(22)20-13-4-3-10(17)6-12(13)18/h2-8H,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.282 kcal/mol

Physical Properties
Molecular Weight: 315.279 g/mol	logS: -4.10077	SlogP: 2.5015	Reactive groups: 0

Topological Properties
Globularity: 0.0128149	Sterimol/B1: 2.19438	Sterimol/B2: 2.44398	Sterimol/B3: 2.88605
Sterimol/B4: 6.75462	Sterimol/L: 16.7407

Surface and Volume Properties
Accessible surface: 511.17	Positive charged surface: 273.388	Negative charged surface: 237.782	Volume: 264.625
Hydrophobic surface: 429.203	Hydrophilic surface: 81.967

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.