MMsINC Database Search


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MMsINC code: MMs02614544

Type: Neutral
Formula: C₁₈H₁₇FN₄O

SMILES:

Fc1ccc(cc1)-c1nc(nc(NCCCO)c1)-c1ccncc1

InChI:

InChI=1/C18H17FN4O/c19-15-4-2-13(3-5-15)16-12-17(21-8-1-11-24)23-18(22-16)14-6-9-20-10-7-14/h2-7,9-10,12,24H,1,8,11H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5042 kcal/mol

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

Topological Properties
Globularity: 0.00924769	Sterimol/B1: 2.37312	Sterimol/B2: 2.37736	Sterimol/B3: 5.04862
Sterimol/B4: 9.7556	Sterimol/L: 16.6087

Surface and Volume Properties
Accessible surface: 584.523	Positive charged surface: 377.479	Negative charged surface: 195.973	Volume: 308
Hydrophobic surface: 460.11	Hydrophilic surface: 124.413

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.