MMsINC Database Search


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MMsINC code: MMs01886942

Type: Neutral
Formula: C₂₁H₂₁FN₆O₂

SMILES:

Fc1ccc(NC(=O)\N=C(/Nc2ccc(OC)cc2)\Nc2nc(cc(n2)C)C)cc1

InChI:

InChI=1/C21H21FN6O2/c1-13-12-14(2)24-19(23-13)27-20(25-16-8-10-18(30-3)11-9-16)28-21(29)26-17-6-4-15(22)5-7-17/h4-12H,1-3H3,(H3,23,24,25,26,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6978 kcal/mol

Physical Properties
Molecular Weight: 408.437 g/mol	logS: -5.87595	SlogP: 4.35324	Reactive groups: 0

Topological Properties
Globularity: 0.0375706	Sterimol/B1: 2.52246	Sterimol/B2: 3.79383	Sterimol/B3: 6.88375
Sterimol/B4: 9.18627	Sterimol/L: 16.2859

Surface and Volume Properties
Accessible surface: 695.083	Positive charged surface: 446.507	Negative charged surface: 248.576	Volume: 375.75
Hydrophobic surface: 594.438	Hydrophilic surface: 100.645

Pharmacophoric Properties
Hydrogen bond donors: 3	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.