MMsINC Database Search


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MMsINC code: MMs03946601

Type: Neutral
Formula: C₂₁H₁₇FN₅O₂+

SMILES:

Fc1ccc(-n2c3[n+](c4c([nH]3)N(C)C(=O)N(C)C4=O)cc2-c2ccccc2)cc
1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.931 kcal/mol

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

Topological Properties
Globularity: 0.0342509	Sterimol/B1: 3.34312	Sterimol/B2: 3.39074	Sterimol/B3: 3.48556
Sterimol/B4: 8.71432	Sterimol/L: 15.6438

Surface and Volume Properties
Accessible surface: 610.038	Positive charged surface: 403.488	Negative charged surface: 206.55	Volume: 350
Hydrophobic surface: 478.295	Hydrophilic surface: 131.743

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.