MMsINC Database Search


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MMsINC code: MMs01567876

Type: Neutral
Formula: C₁₆H₁₆FN₅O₃

SMILES:

Fc1cc(NC(=O)Cn2c3c(nc2)N(C)C(=O)N(C)C3=O)ccc1C

InChI:

InChI=1/C16H16FN5O3/c1-9-4-5-10(6-11(9)17)19-12(23)7-22-8-18-14-13(22)15(24)21(3)16(25)20(14)2/h4-6,8H,7H2,1-3H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.6025 kcal/mol

Physical Properties
Molecular Weight: 345.334 g/mol	logS: -3.14021	SlogP: 1.87752	Reactive groups: 0

Topological Properties
Globularity: 0.113152	Sterimol/B1: 2.52415	Sterimol/B2: 4.66973	Sterimol/B3: 5.32932
Sterimol/B4: 5.75363	Sterimol/L: 16.6366

Surface and Volume Properties
Accessible surface: 576.18	Positive charged surface: 402.957	Negative charged surface: 173.223	Volume: 301.375
Hydrophobic surface: 453.413	Hydrophilic surface: 122.767

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01567877
ENAMINE-ZINC04939106