MMsINC Database Search


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MMsINC code: MMs00062116

Type: Neutral
Formula: C₁₃H₉FN₂O

SMILES:

Fc1ccc(cc1)-c1oc2c(n1)cc(N)cc2

InChI:

InChI=1/C13H9FN2O/c14-9-3-1-8(2-4-9)13-16-11-7-10(15)5-6-12(11)17-13/h1-7H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4111 kcal/mol

Physical Properties
Molecular Weight: 228.226 g/mol	logS: -4.71641	SlogP: 3.2161	Reactive groups: 0

Topological Properties
Globularity: 1.20025e-07	Sterimol/B1: 2.0974	Sterimol/B2: 2.09949	Sterimol/B3: 3.09315
Sterimol/B4: 4.94361	Sterimol/L: 14.9448

Surface and Volume Properties
Accessible surface: 428.71	Positive charged surface: 238.833	Negative charged surface: 189.878	Volume: 205.625
Hydrophobic surface: 329.658	Hydrophilic surface: 99.052

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