MMsINC Database Search


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MMsINC code: MMs00751818

Type: Neutral
Formula: C₂₁H₁₄FN₃O₅

SMILES:

Fc1ccc(cc1)CN1C(=O)/C(/NC1=O)=C/c1oc(cc1)-c1ccccc1[N+](=O)[O
-]

InChI:

InChI=1/C21H14FN3O5/c22-14-7-5-13(6-8-14)12-24-20(26)17(23-21(24)27)11-15-9-10-19(30-15)16-3-1-2-4-18(16)25(28)29/h1-11H,12H2,(H,23,27)/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1529 kcal/mol

Physical Properties
Molecular Weight: 407.357 g/mol	logS: -7.37362	SlogP: 4.3532	Reactive groups: 0

Topological Properties
Globularity: 0.0960715	Sterimol/B1: 2.84898	Sterimol/B2: 3.28748	Sterimol/B3: 6.29773
Sterimol/B4: 6.94112	Sterimol/L: 16.689

Surface and Volume Properties
Accessible surface: 630.242	Positive charged surface: 303.165	Negative charged surface: 327.076	Volume: 351.375
Hydrophobic surface: 482.193	Hydrophilic surface: 148.049

Pharmacophoric Properties
Hydrogen bond donors: 1	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.