MMsINC Database Search


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MMsINC code: MMs01073866

Type: Neutral
Formula: C₁₆H₉FN₂O

SMILES:

Fc1ccc(Oc2nc3c(cccc3)c(c2)C#N)cc1

InChI:

InChI=1/C16H9FN2O/c17-12-5-7-13(8-6-12)20-16-9-11(10-18)14-3-1-2-4-15(14)19-16/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1643 kcal/mol

Physical Properties
Molecular Weight: 264.259 g/mol	logS: -4.7133	SlogP: 4.03788	Reactive groups: 0

Topological Properties
Globularity: 0.0741306	Sterimol/B1: 3.31912	Sterimol/B2: 3.33911	Sterimol/B3: 3.851
Sterimol/B4: 6.90377	Sterimol/L: 13.3815

Surface and Volume Properties
Accessible surface: 481.335	Positive charged surface: 231.919	Negative charged surface: 243.88	Volume: 241.25
Hydrophobic surface: 394.916	Hydrophilic surface: 86.419

Pharmacophoric Properties
Hydrogen bond donors: 0	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.