MMsINC Database Search


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MMsINC code: MMs02043355

Type: Neutral
Formula: C₁₉H₁₄FN₅O₃

SMILES:

Fc1ccc(N2c3nc(nc(c3NC2=O)C(=O)N)-c2cc(OC)ccc2)cc1

InChI:

InChI=1/C19H14FN5O3/c1-28-13-4-2-3-10(9-13)17-22-14(16(21)26)15-18(24-17)25(19(27)23-15)12-7-5-11(20)6-8-12/h2-9H,1H3,(H2,21,26)(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2229 kcal/mol

Physical Properties
Molecular Weight: 379.351 g/mol	logS: -5.9746	SlogP: 3.0738	Reactive groups: 0

Topological Properties
Globularity: 0.00256342	Sterimol/B1: 2.37496	Sterimol/B2: 2.37514	Sterimol/B3: 4.6163
Sterimol/B4: 8.09894	Sterimol/L: 17.1677

Surface and Volume Properties
Accessible surface: 588.736	Positive charged surface: 339.301	Negative charged surface: 243.899	Volume: 328.125
Hydrophobic surface: 386.972	Hydrophilic surface: 201.764

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.