MMsINC Database Search


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MMsINC code: MMs02136688

Type: Neutral
Formula: C₁₆H₁₂F₂N₄O₂

SMILES:

Fc1cc2nc([nH]c2cc1)C(O)C(O)c1[nH]c2c(n1)cc(F)cc2

InChI:

InChI=1/C16H12F2N4O2/c17-7-1-3-9-11(5-7)21-15(19-9)13(23)14(24)16-20-10-4-2-8(18)6-12(10)22-16/h1-6,13-14,23-24H,(H,19,21)(H,20,22)/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1872 kcal/mol

Physical Properties
Molecular Weight: 330.294 g/mol	logS: -3.81426	SlogP: 2.6754	Reactive groups: 0

Topological Properties
Globularity: 0.0485199	Sterimol/B1: 2.90168	Sterimol/B2: 3.02052	Sterimol/B3: 3.40822
Sterimol/B4: 4.07989	Sterimol/L: 17.6365

Surface and Volume Properties
Accessible surface: 537.861	Positive charged surface: 279.356	Negative charged surface: 258.505	Volume: 272.625
Hydrophobic surface: 401.144	Hydrophilic surface: 136.717

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.