MMsINC Database Search


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MMsINC code: MMs01292875

Type: Neutral
Formula: C₁₅H₁₁F₃N₄O₃

SMILES:

FC(F)(F)c1cc(N2N=C(\N=C\c3oc([N+](=O)[O-])cc3)CC2)ccc1

InChI:

InChI=1/C15H11F3N4O3/c16-15(17,18)10-2-1-3-11(8-10)21-7-6-13(20-21)19-9-12-4-5-14(25-12)22(23)24/h1-5,8-9H,6-7H2/b19-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.253 kcal/mol

Physical Properties
Molecular Weight: 352.272 g/mol	logS: -5.50494	SlogP: 4.1608	Reactive groups: 0

Topological Properties
Globularity: 0.00941279	Sterimol/B1: 2.63842	Sterimol/B2: 2.63872	Sterimol/B3: 4.34883
Sterimol/B4: 5.57499	Sterimol/L: 17.5903

Surface and Volume Properties
Accessible surface: 570.358	Positive charged surface: 245.994	Negative charged surface: 324.364	Volume: 283.25
Hydrophobic surface: 301.634	Hydrophilic surface: 268.724

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.