MMsINC Database Search


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MMsINC code: MMs02679450

Type: Neutral
Formula: C₁₇H₁₄FN₅O₂

SMILES:

Fc1ccc(cc1)-c1nn(nn1)CC(=O)Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C17H14FN5O2/c1-11(24)13-3-2-4-15(9-13)19-16(25)10-23-21-17(20-22-23)12-5-7-14(18)8-6-12/h2-9H,10H2,1H3,(H,19,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7744 kcal/mol

Physical Properties
Molecular Weight: 339.33 g/mol	logS: -4.51881	SlogP: 2.5869	Reactive groups: 0

Topological Properties
Globularity: 0.0708391	Sterimol/B1: 2.46915	Sterimol/B2: 4.13587	Sterimol/B3: 4.40361
Sterimol/B4: 7.45386	Sterimol/L: 17.4587

Surface and Volume Properties
Accessible surface: 595.467	Positive charged surface: 310.412	Negative charged surface: 285.055	Volume: 301.625
Hydrophobic surface: 451.13	Hydrophilic surface: 144.337

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.