MMsINC Database Search


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MMsINC code: MMs00242526

Type: Neutral
Formula: C₁₉H₁₇FN₆O

SMILES:

Fc1ccccc1Cn1nnc2c1ncnc2NCc1cc(OC)ccc1

InChI:

InChI=1/C19H17FN6O/c1-27-15-7-4-5-13(9-15)10-21-18-17-19(23-12-22-18)26(25-24-17)11-14-6-2-3-8-16(14)20/h2-9,12H,10-11H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0592 kcal/mol

Physical Properties
Molecular Weight: 364.384 g/mol	logS: -4.70691	SlogP: 3.5622	Reactive groups: 0

Topological Properties
Globularity: 0.0713881	Sterimol/B1: 3.00866	Sterimol/B2: 3.4305	Sterimol/B3: 5.46297
Sterimol/B4: 6.32438	Sterimol/L: 18.8725

Surface and Volume Properties
Accessible surface: 627.904	Positive charged surface: 414.69	Negative charged surface: 213.214	Volume: 333.875
Hydrophobic surface: 485.725	Hydrophilic surface: 142.179

Pharmacophoric Properties
Hydrogen bond donors: 1	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.