MMsINC Database Search


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MMsINC code: MMs03392436

Type: Neutral
Formula: C₂₀H₁₅FN₅O₂+

SMILES:

Fc1ccc(-n2c3[n+](c4c([nH]3)N(C)C(=O)NC4=O)cc2-c2ccccc2)cc1

InChI:

InChI=1/C20H14FN5O2/c1-24-17-16(18(27)23-20(24)28)25-11-15(12-5-3-2-4-6-12)26(19(25)22-17)14-9-7-13(21)8-10-14/h2-11H,1H3,(H,23,27,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7739 kcal/mol

Physical Properties
Molecular Weight: 376.371 g/mol	logS: -5.97084	SlogP: 2.6498	Reactive groups: 0

Topological Properties
Globularity: 0.0386884	Sterimol/B1: 3.35089	Sterimol/B2: 3.48052	Sterimol/B3: 4.70587
Sterimol/B4: 7.38068	Sterimol/L: 15.8084

Surface and Volume Properties
Accessible surface: 585.038	Positive charged surface: 361.162	Negative charged surface: 223.876	Volume: 330.25
Hydrophobic surface: 405.018	Hydrophilic surface: 180.02

Pharmacophoric Properties
Hydrogen bond donors: 1	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.