MMsINC Database Search


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MMsINC code: MMs02614580

Type: Neutral
Formula: C₁₈H₁₇FN₄O

SMILES:

Fc1ccccc1-c1nc(nc(NCCCO)c1)-c1ncccc1

InChI:

InChI=1/C18H17FN4O/c19-14-7-2-1-6-13(14)16-12-17(21-10-5-11-24)23-18(22-16)15-8-3-4-9-20-15/h1-4,6-9,12,24H,5,10-11H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5373 kcal/mol

Physical Properties
Molecular Weight: 324.359 g/mol	logS: -4.48117	SlogP: 3.139	Reactive groups: 0

Topological Properties
Globularity: 0.00894498	Sterimol/B1: 2.37345	Sterimol/B2: 2.37716	Sterimol/B3: 3.23189
Sterimol/B4: 10.9788	Sterimol/L: 16.62

Surface and Volume Properties
Accessible surface: 595.49	Positive charged surface: 389.37	Negative charged surface: 200.585	Volume: 306.875
Hydrophobic surface: 471.326	Hydrophilic surface: 124.164

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.