MMsINC Database Search


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MMsINC code: MMs02381502

Type: Neutral
Formula: C₉H₁₁F₂N₃O₄

SMILES:

FC1(F)C(O)C(OC1N1C=CC(=NC1=O)N)CO

InChI:

InChI=1/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6+,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.203 kcal/mol

Physical Properties
Molecular Weight: 263.2 g/mol	logS: -0.97829	SlogP: -0.5738	Reactive groups: 0

Topological Properties
Globularity: 0.0910688	Sterimol/B1: 3.28641	Sterimol/B2: 3.34137	Sterimol/B3: 3.4609
Sterimol/B4: 5.54076	Sterimol/L: 11.889

Surface and Volume Properties
Accessible surface: 415.653	Positive charged surface: 249.503	Negative charged surface: 166.15	Volume: 199.625
Hydrophobic surface: 133.102	Hydrophilic surface: 282.551

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs02381503
NCID-ZINC03872672