MMsINC Database Search


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MMsINC code: MMs02614587

Type: Neutral
Formula: C₁₈H₁₇FN₄O

SMILES:

Fc1ccccc1-c1nc(nc(NCCOC)c1)-c1cccnc1

InChI:

InChI=1/C18H17FN4O/c1-24-10-9-21-17-11-16(14-6-2-3-7-15(14)19)22-18(23-17)13-5-4-8-20-12-13/h2-8,11-12H,9-10H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9996 kcal/mol

Physical Properties
Molecular Weight: 324.359 g/mol	logS: -4.65578	SlogP: 3.403	Reactive groups: 0

Topological Properties
Globularity: 0.0192449	Sterimol/B1: 2.41909	Sterimol/B2: 3.53529	Sterimol/B3: 7.05095
Sterimol/B4: 7.47305	Sterimol/L: 14.9839

Surface and Volume Properties
Accessible surface: 590.966	Positive charged surface: 413.437	Negative charged surface: 165.891	Volume: 308.875
Hydrophobic surface: 507.068	Hydrophilic surface: 83.898

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.