MMsINC Database Search


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MMsINC code: MMs00578483

Type: Neutral
Formula: C₁₅H₁₃FN₄O₂

SMILES:

Fc1cc(C)c(NC(=O)c2nn(cc2-c2oncc2)C)cc1

InChI:

InChI=1/C15H13FN4O2/c1-9-7-10(16)3-4-12(9)18-15(21)14-11(8-20(2)19-14)13-5-6-17-22-13/h3-8H,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7978 kcal/mol

Physical Properties
Molecular Weight: 300.293 g/mol	logS: -3.33482	SlogP: 3.13412	Reactive groups: 0

Topological Properties
Globularity: 0.0415131	Sterimol/B1: 2.30379	Sterimol/B2: 3.41595	Sterimol/B3: 3.61915
Sterimol/B4: 7.92557	Sterimol/L: 13.6559

Surface and Volume Properties
Accessible surface: 529.246	Positive charged surface: 325.054	Negative charged surface: 204.192	Volume: 267.375
Hydrophobic surface: 440.521	Hydrophilic surface: 88.725

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.