MMsINC Database Search


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MMsINC code: MMs01931345

Type: Neutral
Formula: C₂₀H₁₆FN₅O

SMILES:

Fc1ccc(cc1)C=1N=C(NC(=O)C=1)Nc1nc(c2cc(ccc2n1)C)C

InChI:

InChI=1/C20H16FN5O/c1-11-3-8-16-15(9-11)12(2)22-19(23-16)26-20-24-17(10-18(27)25-20)13-4-6-14(21)7-5-13/h3-10H,1-2H3,(H2,22,23,24,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9452 kcal/mol

Physical Properties
Molecular Weight: 361.38 g/mol	logS: -6.83195	SlogP: 3.32454	Reactive groups: 0

Topological Properties
Globularity: 0.0348991	Sterimol/B1: 2.63041	Sterimol/B2: 3.61614	Sterimol/B3: 3.64703
Sterimol/B4: 8.37239	Sterimol/L: 13.7775

Surface and Volume Properties
Accessible surface: 587.504	Positive charged surface: 338.692	Negative charged surface: 243.744	Volume: 330.75
Hydrophobic surface: 440.97	Hydrophilic surface: 146.534

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.