MMsINC Database Search


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MMsINC code: MMs01071482

Type: Neutral
Formula: C₂₀H₁₅FN₄O₂

SMILES:

Fc1ccc(NC(=O)CN2N(C(=O)c3cccnc23)c2ccccc2)cc1

InChI:

InChI=1/C20H15FN4O2/c21-14-8-10-15(11-9-14)23-18(26)13-24-19-17(7-4-12-22-19)20(27)25(24)16-5-2-1-3-6-16/h1-12H,13H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.205 kcal/mol

Physical Properties
Molecular Weight: 362.364 g/mol	logS: -4.54464	SlogP: 3.2412	Reactive groups: 0

Topological Properties
Globularity: 0.144229	Sterimol/B1: 2.54645	Sterimol/B2: 3.60597	Sterimol/B3: 4.12383
Sterimol/B4: 10.984	Sterimol/L: 14.4491

Surface and Volume Properties
Accessible surface: 600.106	Positive charged surface: 342.854	Negative charged surface: 257.252	Volume: 327.125
Hydrophobic surface: 513.433	Hydrophilic surface: 86.673

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.