MMsINC Database Search


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MMsINC code: MMs03953132

Type: Neutral
Formula: C₁₆H₁₂FN₃O₂

SMILES:

Fc1ccc(cc1)C(=O)NNC(=O)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C16H12FN3O2/c17-12-7-5-10(6-8-12)15(21)19-20-16(22)14-9-11-3-1-2-4-13(11)18-14/h1-9,18H,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.565 kcal/mol

Physical Properties
Molecular Weight: 297.289 g/mol	logS: -4.3212	SlogP: 2.3818	Reactive groups: 0

Topological Properties
Globularity: 2.12189e-07	Sterimol/B1: 2.09768	Sterimol/B2: 2.10335	Sterimol/B3: 3.85853
Sterimol/B4: 4.28627	Sterimol/L: 18.6676

Surface and Volume Properties
Accessible surface: 531.799	Positive charged surface: 246.867	Negative charged surface: 279.369	Volume: 267.25
Hydrophobic surface: 408.07	Hydrophilic surface: 123.729

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.