MMsINC Database Search


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MMsINC code: MMs02642316

Type: Neutral
Formula: C₂₁H₁₅FN₂O₂

SMILES:

Fc1cccc(\C=N\c2cc(ccc2)-c2oc3cc(ccc3n2)C)c1O

InChI:

InChI=1/C21H15FN2O2/c1-13-8-9-18-19(10-13)26-21(24-18)14-4-2-6-16(11-14)23-12-15-5-3-7-17(22)20(15)25/h2-12,25H,1H3/b23-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5215 kcal/mol

Physical Properties
Molecular Weight: 346.361 g/mol	logS: -7.03224	SlogP: 5.39852	Reactive groups: 0

Topological Properties
Globularity: 0.0161336	Sterimol/B1: 2.82178	Sterimol/B2: 3.39831	Sterimol/B3: 4.01228
Sterimol/B4: 6.44064	Sterimol/L: 19.5884

Surface and Volume Properties
Accessible surface: 619.329	Positive charged surface: 346.487	Negative charged surface: 272.842	Volume: 325.75
Hydrophobic surface: 531.234	Hydrophilic surface: 88.095

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.