MMsINC Database Search


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MMsINC code: MMs02199420

Type: Neutral
Formula: C₁₄H₁₁FN₄O₅

SMILES:

Fc1ccccc1C(=O)NCC(=O)N\N=C\c1oc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H11FN4O5/c15-11-4-2-1-3-10(11)14(21)16-8-12(20)18-17-7-9-5-6-13(24-9)19(22)23/h1-7H,8H2,(H,16,21)(H,18,20)/b17-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.493 kcal/mol

Physical Properties
Molecular Weight: 334.263 g/mol	logS: -4.85876	SlogP: 1.207	Reactive groups: 0

Topological Properties
Globularity: 0.00172821	Sterimol/B1: 2.37268	Sterimol/B2: 2.37741	Sterimol/B3: 3.28928
Sterimol/B4: 6.11723	Sterimol/L: 19.3974

Surface and Volume Properties
Accessible surface: 576.912	Positive charged surface: 281.927	Negative charged surface: 294.984	Volume: 275.75
Hydrophobic surface: 331.767	Hydrophilic surface: 245.145

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.