MMsINC Database Search


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MMsINC code: MMs02614579

Type: Neutral
Formula: C₁₈H₁₇FN₄O

SMILES:

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

InChI:

InChI=1/C18H17FN4O/c1-24-11-10-21-17-12-16(13-6-2-3-7-14(13)19)22-18(23-17)15-8-4-5-9-20-15/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)=76.9147 kcal/mol

Physical Properties
Molecular Weight: 324.359 g/mol	logS: -4.62458	SlogP: 3.403	Reactive groups: 0

Topological Properties
Globularity: 0.018904	Sterimol/B1: 2.41872	Sterimol/B2: 3.53589	Sterimol/B3: 6.41888
Sterimol/B4: 8.22929	Sterimol/L: 15.2098

Surface and Volume Properties
Accessible surface: 595.396	Positive charged surface: 412.154	Negative charged surface: 177.548	Volume: 307.375
Hydrophobic surface: 512.865	Hydrophilic surface: 82.531

Pharmacophoric Properties
Hydrogen bond donors: 1	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.