MMsINC Database Search


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MMsINC code: MMs02610975

Type: Neutral
Formula: C₂₁H₁₅FN₄

SMILES:

Fc1ccccc1-c1nc(nc(Nc2ccccc2)c1)-c1ccncc1

InChI:

InChI=1/C21H15FN4/c22-18-9-5-4-8-17(18)19-14-20(24-16-6-2-1-3-7-16)26-21(25-19)15-10-12-23-13-11-15/h1-14H,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6767 kcal/mol

Physical Properties
Molecular Weight: 342.377 g/mol	logS: -6.337	SlogP: 5.0883	Reactive groups: 0

Topological Properties
Globularity: 0.0136515	Sterimol/B1: 2.66103	Sterimol/B2: 2.89083	Sterimol/B3: 3.80998
Sterimol/B4: 8.52331	Sterimol/L: 16.5366

Surface and Volume Properties
Accessible surface: 575.57	Positive charged surface: 335.897	Negative charged surface: 228.831	Volume: 327.25
Hydrophobic surface: 510.438	Hydrophilic surface: 65.132

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.