MMsINC Database Search


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MMsINC code: MMs02614596

Type: Neutral
Formula: C₁₈H₁₇FN₄O

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5975 kcal/mol

Physical Properties
Molecular Weight: 324.359 g/mol	logS: -4.51237	SlogP: 3.139	Reactive groups: 0

Topological Properties
Globularity: 0.00922477	Sterimol/B1: 2.37408	Sterimol/B2: 2.37676	Sterimol/B3: 3.08351
Sterimol/B4: 11.4328	Sterimol/L: 16.6125

Surface and Volume Properties
Accessible surface: 585.516	Positive charged surface: 389.601	Negative charged surface: 184.845	Volume: 307.75
Hydrophobic surface: 459.878	Hydrophilic surface: 125.638

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.