MMsINC Database Search


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MMsINC code: MMs03690021

Type: Neutral
Formula: C₁₂H₁₇FN₄O₃

SMILES:

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

InChI:

InChI=1/C12H17FN4O3/c1-16(2)7-14-10-3-4-17(12(19)15-10)11-5-8(13)9(6-18)20-11/h3-4,7-9,11,18H,5-6H2,1-2H3/b14-7+/t8-,9-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.9643 kcal/mol

Physical Properties
Molecular Weight: 284.291 g/mol	logS: -1.16933	SlogP: 0.7894	Reactive groups: 0

Topological Properties
Globularity: 0.028977	Sterimol/B1: 2.57333	Sterimol/B2: 3.21675	Sterimol/B3: 3.46642
Sterimol/B4: 5.6085	Sterimol/L: 16.4757

Surface and Volume Properties
Accessible surface: 519.054	Positive charged surface: 397.725	Negative charged surface: 121.328	Volume: 256.375
Hydrophobic surface: 354.808	Hydrophilic surface: 164.246

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.