MMsINC Database Search


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MMsINC code: MMs00124423

Type: Neutral
Formula: C₁₄H₁₀FN₃O₄

SMILES:

Fc1cc2c(cc1)C(=O)N(C(Cc1nc[nH]c1)C(O)=O)C2=O

InChI:

InChI=1/C14H10FN3O4/c15-7-1-2-9-10(3-7)13(20)18(12(9)19)11(14(21)22)4-8-5-16-6-17-8/h1-3,5-6,11H,4H2,(H,16,17)(H,21,22)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5703 kcal/mol

Physical Properties
Molecular Weight: 303.249 g/mol	logS: -2.81206	SlogP: 0.84067	Reactive groups: 0

Topological Properties
Globularity: 0.142844	Sterimol/B1: 2.9399	Sterimol/B2: 4.90772	Sterimol/B3: 5.21221
Sterimol/B4: 5.61199	Sterimol/L: 12.8184

Surface and Volume Properties
Accessible surface: 479.805	Positive charged surface: 275.777	Negative charged surface: 204.028	Volume: 250.375
Hydrophobic surface: 283.057	Hydrophilic surface: 196.748

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs00124424
ASINEX-ZINC00362515