MMsINC Database Search


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MMsINC code: MMs02496644

Type: Neutral
Formula: C₉H₁₂FN₃O₃

SMILES:

FC1CC(OC1CO)N1C=CC(=NC1=O)N

InChI:

InChI=1/C9H12FN3O3/c10-5-3-8(16-6(5)4-14)13-2-1-7(11)12-9(13)15/h1-2,5-6,8,14H,3-4H2,(H2,11,12,15)/t5-,6+,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.8991 kcal/mol

Physical Properties
Molecular Weight: 229.211 g/mol	logS: -1.00295	SlogP: 0.1582	Reactive groups: 0

Topological Properties
Globularity: 0.0567831	Sterimol/B1: 3.01632	Sterimol/B2: 3.02101	Sterimol/B3: 3.04749
Sterimol/B4: 5.50912	Sterimol/L: 12.6553

Surface and Volume Properties
Accessible surface: 405.971	Positive charged surface: 262.991	Negative charged surface: 142.98	Volume: 193.375
Hydrophobic surface: 180.951	Hydrophilic surface: 225.02

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.