MMsINC Database Search


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MMsINC code: MMs02100914

Type: Neutral
Formula: C₁₆H₁₁FN₂O

SMILES:

Fc1ccc(cc1)-c1nc(ncc1)-c1ccc(O)cc1

InChI:

InChI=1/C16H11FN2O/c17-13-5-1-11(2-6-13)15-9-10-18-16(19-15)12-3-7-14(20)8-4-12/h1-10,20H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2482 kcal/mol

Physical Properties
Molecular Weight: 266.275 g/mol	logS: -5.30161	SlogP: 3.6553	Reactive groups: 0

Topological Properties
Globularity: 0.00158681	Sterimol/B1: 2.14291	Sterimol/B2: 2.19351	Sterimol/B3: 4.45527
Sterimol/B4: 5.77116	Sterimol/L: 15.2253

Surface and Volume Properties
Accessible surface: 484.59	Positive charged surface: 251.638	Negative charged surface: 221.881	Volume: 247.375
Hydrophobic surface: 407.355	Hydrophilic surface: 77.235

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.