MMsINC Database Search


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MMsINC code: MMs01750217

Type: Neutral
Formula: C₁₅H₁₅FN₄O

SMILES:

Fc1cc2c3ncnc(NCC4OCCC4)c3[nH]c2cc1

InChI:

InChI=1/C15H15FN4O/c16-9-3-4-12-11(6-9)13-14(20-12)15(19-8-18-13)17-7-10-2-1-5-21-10/h3-4,6,8,10,20H,1-2,5,7H2,(H,17,18,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6834 kcal/mol

Physical Properties
Molecular Weight: 286.31 g/mol	logS: -3.49084	SlogP: 2.8411	Reactive groups: 0

Topological Properties
Globularity: 0.0207876	Sterimol/B1: 2.74068	Sterimol/B2: 2.96766	Sterimol/B3: 3.24437
Sterimol/B4: 7.37124	Sterimol/L: 16.7587

Surface and Volume Properties
Accessible surface: 520.974	Positive charged surface: 353.671	Negative charged surface: 161.491	Volume: 262.25
Hydrophobic surface: 407.309	Hydrophilic surface: 113.665

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.