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MMsINC code: MMs03739807

Type: Neutral
Formula: C₁₇H₁₆FN₅O

SMILES:

Fc1ccccc1NC(=O)C(Cc1cc(ccc1)C)c1[nH]nnn1

InChI:

InChI=1/C17H16FN5O/c1-11-5-4-6-12(9-11)10-13(16-20-22-23-21-16)17(24)19-15-8-3-2-7-14(15)18/h2-9,13H,10H2,1H3,(H,19,24)(H,20,21,22,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6203 kcal/mol

Physical Properties
Molecular Weight: 325.347 g/mol	logS: -3.67157	SlogP: 2.61219	Reactive groups: 0

Topological Properties
Globularity: 0.0580775	Sterimol/B1: 2.13806	Sterimol/B2: 2.21808	Sterimol/B3: 4.44257
Sterimol/B4: 7.76118	Sterimol/L: 16.3771

Surface and Volume Properties
Accessible surface: 557.269	Positive charged surface: 280.535	Negative charged surface: 246.979	Volume: 298.125
Hydrophobic surface: 464.005	Hydrophilic surface: 93.264

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03739808
PUBCHEM-ZINC06450660