MMsINC Database Search


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MMsINC code: MMs00933230

Type: Neutral
Formula: C₁₇H₁₂FN₃O

SMILES:

Fc1ccc(cc1)-c1nc(N)c(C#N)c(c1)-c1oc(cc1)C

InChI:

InChI=1/C17H12FN3O/c1-10-2-7-16(22-10)13-8-15(21-17(20)14(13)9-19)11-3-5-12(18)6-4-11/h2-8H,1H3,(H2,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7705 kcal/mol

Physical Properties
Molecular Weight: 293.301 g/mol	logS: -5.50719	SlogP: 3.91	Reactive groups: 0

Topological Properties
Globularity: 0.0282752	Sterimol/B1: 2.33743	Sterimol/B2: 2.63594	Sterimol/B3: 3.94358
Sterimol/B4: 8.30775	Sterimol/L: 14.6154

Surface and Volume Properties
Accessible surface: 526.785	Positive charged surface: 274.508	Negative charged surface: 246.556	Volume: 271.125
Hydrophobic surface: 379.802	Hydrophilic surface: 146.983

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.