MMsINC Database Search


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MMsINC code: MMs00524916

Type: Neutral
Formula: C₂₁H₁₅FN₂O₂

SMILES:

Fc1cccc(\C=N\c2cc3nc(oc3cc2)-c2ccc(cc2)C)c1O

InChI:

InChI=1/C21H15FN2O2/c1-13-5-7-14(8-6-13)21-24-18-11-16(9-10-19(18)26-21)23-12-15-3-2-4-17(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)=87.3982 kcal/mol

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

Topological Properties
Globularity: 0.0127717	Sterimol/B1: 2.6811	Sterimol/B2: 3.26664	Sterimol/B3: 3.44616
Sterimol/B4: 5.45757	Sterimol/L: 20.9081

Surface and Volume Properties
Accessible surface: 615.763	Positive charged surface: 344.102	Negative charged surface: 271.661	Volume: 323.75
Hydrophobic surface: 527.354	Hydrophilic surface: 88.409

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.