MMsINC Database Search


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MMsINC code: MMs00975472

Type: Neutral
Formula: C₁₈H₁₄FN₃O

SMILES:

Fc1ccc(-n2nc(c3c2c2c(nc3)c(OC)ccc2)C)cc1

InChI:

InChI=1/C18H14FN3O/c1-11-15-10-20-17-14(4-3-5-16(17)23-2)18(15)22(21-11)13-8-6-12(19)7-9-13/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.154 kcal/mol

Physical Properties
Molecular Weight: 307.328 g/mol	logS: -4.63276	SlogP: 4.02982	Reactive groups: 0

Topological Properties
Globularity: 0.0510361	Sterimol/B1: 1.969	Sterimol/B2: 3.01356	Sterimol/B3: 3.26312
Sterimol/B4: 9.94725	Sterimol/L: 14.2955

Surface and Volume Properties
Accessible surface: 526.508	Positive charged surface: 321.543	Negative charged surface: 194.637	Volume: 284.75
Hydrophobic surface: 485.953	Hydrophilic surface: 40.555

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.