MMsINC Database Search


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MMsINC code: MMs03779790

Type: Neutral
Formula: C₁₀H₁₂FN₅O₄

SMILES:

FC1C(N=[N+]=[N-])C(OC1N1C=C(C)C(=O)NC1=O)CO

InChI:

InChI=1/C10H12FN5O4/c1-4-2-16(10(19)13-8(4)18)9-6(11)7(14-15-12)5(3-17)20-9/h2,5-7,9,17H,3H2,1H3,(H,13,18,19)/t5-,6-,7-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6963 kcal/mol

Physical Properties
Molecular Weight: 285.235 g/mol	logS: -0.78349	SlogP: 0.5961	Reactive groups: 1

Topological Properties
Globularity: 0.149324	Sterimol/B1: 2.518	Sterimol/B2: 4.7543	Sterimol/B3: 4.82315
Sterimol/B4: 5.36001	Sterimol/L: 12.7541

Surface and Volume Properties
Accessible surface: 464.207	Positive charged surface: 252.695	Negative charged surface: 211.512	Volume: 225.375
Hydrophobic surface: 194.807	Hydrophilic surface: 269.4

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.