MMsINC Database Search


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MMsINC code: MMs03436631

Type: Neutral
Formula: C₂₁H₁₇FN₅O₂+

SMILES:

Fc1ccccc1-n1c2[n+](c3c([nH]2)N(C)C(=O)N(C)C3=O)cc1-c1ccccc1

InChI:

InChI=1/C21H16FN5O2/c1-24-18-17(19(28)25(2)21(24)29)26-12-16(13-8-4-3-5-9-13)27(20(26)23-18)15-11-7-6-10-14(15)22/h3-12H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.616 kcal/mol

Physical Properties
Molecular Weight: 390.398 g/mol	logS: -5.86485	SlogP: 2.992	Reactive groups: 0

Topological Properties
Globularity: 0.0430679	Sterimol/B1: 3.16941	Sterimol/B2: 3.63741	Sterimol/B3: 3.8716
Sterimol/B4: 8.72268	Sterimol/L: 15.6498

Surface and Volume Properties
Accessible surface: 611.634	Positive charged surface: 402.805	Negative charged surface: 208.829	Volume: 349.5
Hydrophobic surface: 483.46	Hydrophilic surface: 128.174

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
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.