MMsINC Database Search


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MMsINC code: MMs01710250

Type: Neutral
Formula: C₁₉H₁₃FN₂O₂

SMILES:

Fc1c2oc(C(=O)Nc3c4ncccc4ccc3)c(c2ccc1)C

InChI:

InChI=1/C19H13FN2O2/c1-11-13-7-3-8-14(20)18(13)24-17(11)19(23)22-15-9-2-5-12-6-4-10-21-16(12)15/h2-10H,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1296 kcal/mol

Physical Properties
Molecular Weight: 320.323 g/mol	logS: -5.99711	SlogP: 4.68082	Reactive groups: 0

Topological Properties
Globularity: 0.0155763	Sterimol/B1: 2.24028	Sterimol/B2: 2.57033	Sterimol/B3: 3.36396
Sterimol/B4: 7.5753	Sterimol/L: 16.7238

Surface and Volume Properties
Accessible surface: 549.419	Positive charged surface: 312.862	Negative charged surface: 225.038	Volume: 290.875
Hydrophobic surface: 495.441	Hydrophilic surface: 53.978

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.