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MMsINC code: MMs03795270

Type: Neutral
Formula: C₁₆H₁₃F₂N₅O

SMILES:

Fc1ccc(cc1)CC(C(=O)Nc1ccc(F)cc1)c1[nH]nnn1

InChI:

InChI=1/C16H13F2N5O/c17-11-3-1-10(2-4-11)9-14(15-20-22-23-21-15)16(24)19-13-7-5-12(18)6-8-13/h1-8,14H,9H2,(H,19,24)(H,20,21,22,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8654 kcal/mol

Physical Properties
Molecular Weight: 329.31 g/mol	logS: -3.49263	SlogP: 2.44287	Reactive groups: 0

Topological Properties
Globularity: 0.0487682	Sterimol/B1: 2.32845	Sterimol/B2: 2.46833	Sterimol/B3: 3.67312
Sterimol/B4: 6.90698	Sterimol/L: 17.015

Surface and Volume Properties
Accessible surface: 534.833	Positive charged surface: 244.761	Negative charged surface: 260.478	Volume: 284.5
Hydrophobic surface: 436.723	Hydrophilic surface: 98.11

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

MMs03795271
PUBCHEM-ZINC06557389