MMsINC Database Search


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MMsINC code: MMs02614534

Type: Neutral
Formula: C₁₈H₁₇FN₄O

SMILES:

Fc1ccc(cc1)-c1nc(nc(NCCCO)c1)-c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7998 kcal/mol

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

Topological Properties
Globularity: 0.00928887	Sterimol/B1: 2.37434	Sterimol/B2: 2.37612	Sterimol/B3: 2.56471
Sterimol/B4: 12.0334	Sterimol/L: 16.5677

Surface and Volume Properties
Accessible surface: 590.334	Positive charged surface: 373.984	Negative charged surface: 205.278	Volume: 307.375
Hydrophobic surface: 461.879	Hydrophilic surface: 128.455

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.