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MMsINC code: MMs01011476

Type: Neutral
Formula: C₂₁H₁₆FN₃O₂

SMILES:

Fc1ccc(cc1)-c1[nH]nc2nc(cc(c12)C(O)=O)-c1ccc(cc1)CC

InChI:

InChI=1/C21H16FN3O2/c1-2-12-3-5-13(6-4-12)17-11-16(21(26)27)18-19(24-25-20(18)23-17)14-7-9-15(22)10-8-14/h3-11H,2H2,1H3,(H,26,27)(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.872 kcal/mol

Physical Properties
Molecular Weight: 361.376 g/mol	logS: -7.6904	SlogP: 4.69157	Reactive groups: 0

Topological Properties
Globularity: 0.0259346	Sterimol/B1: 2.15038	Sterimol/B2: 4.09546	Sterimol/B3: 4.76107
Sterimol/B4: 5.10862	Sterimol/L: 19.169

Surface and Volume Properties
Accessible surface: 592.711	Positive charged surface: 326.237	Negative charged surface: 257.551	Volume: 331.125
Hydrophobic surface: 412.581	Hydrophilic surface: 180.13

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs01011477
CHEMDIV-ZINC06749015