MMsINC Database Search


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MMsINC code: MMs00044025

Type: Neutral
Formula: C₁₂H₇FN₂O

SMILES:

Fc1ccc(cc1)-c1ccnc(O)c1C#N

InChI:

InChI=1/C12H7FN2O/c13-9-3-1-8(2-4-9)10-5-6-15-12(16)11(10)7-14/h1-6H,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8896 kcal/mol

Physical Properties
Molecular Weight: 214.199 g/mol	logS: -3.14834	SlogP: 2.46498	Reactive groups: 0

Topological Properties
Globularity: 0.0787474	Sterimol/B1: 2.15376	Sterimol/B2: 3.03752	Sterimol/B3: 3.50892
Sterimol/B4: 6.074	Sterimol/L: 11.9309

Surface and Volume Properties
Accessible surface: 398.155	Positive charged surface: 208.573	Negative charged surface: 185.14	Volume: 192.125
Hydrophobic surface: 261.282	Hydrophilic surface: 136.873

Pharmacophoric Properties
Hydrogen bond donors: 1	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.