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MMsINC code: MMs02242920

Type: Neutral
Formula: C₁₈H₁₄FN₃O₃

SMILES:

Fc1ccc(cc1)C(Nc1ncccn1)c1cc2OCOc2cc1O

InChI:

InChI=1/C18H14FN3O3/c19-12-4-2-11(3-5-12)17(22-18-20-6-1-7-21-18)13-8-15-16(9-14(13)23)25-10-24-15/h1-9,17,23H,10H2,(H,20,21,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2545 kcal/mol

Physical Properties
Molecular Weight: 339.326 g/mol	logS: -4.10987	SlogP: 3.347	Reactive groups: 0

Topological Properties
Globularity: 0.214049	Sterimol/B1: 2.84781	Sterimol/B2: 4.46385	Sterimol/B3: 4.70931
Sterimol/B4: 8.65358	Sterimol/L: 14.9119

Surface and Volume Properties
Accessible surface: 557.879	Positive charged surface: 363.998	Negative charged surface: 193.88	Volume: 299.75
Hydrophobic surface: 436.132	Hydrophilic surface: 121.747

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.