MMsINC Database Search


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MMsINC code: MMs02067793

Type: Neutral
Formula: C₁₉H₁₄FN₅O₃

SMILES:

Fc1cc(ccc1)-c1nc(c2NC(=O)N(c2n1)c1cc(OC)ccc1)C(=O)N

InChI:

InChI=1/C19H14FN5O3/c1-28-13-7-3-6-12(9-13)25-18-15(23-19(25)27)14(16(21)26)22-17(24-18)10-4-2-5-11(20)8-10/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)=92.8215 kcal/mol

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

Topological Properties
Globularity: 0.00247559	Sterimol/B1: 2.37435	Sterimol/B2: 2.37478	Sterimol/B3: 5.81627
Sterimol/B4: 6.92556	Sterimol/L: 16.914

Surface and Volume Properties
Accessible surface: 597.443	Positive charged surface: 344.42	Negative charged surface: 247.046	Volume: 326.625
Hydrophobic surface: 390.487	Hydrophilic surface: 206.956

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.