MMsINC Database Search


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MMsINC code: MMs00276562

Type: Neutral
Formula: C₁₆H₁₅FN₄O

SMILES:

Fc1ccc(Nc2nc(NCCO)c3c(n2)cccc3)cc1

InChI:

InChI=1/C16H15FN4O/c17-11-5-7-12(8-6-11)19-16-20-14-4-2-1-3-13(14)15(21-16)18-9-10-22/h1-8,22H,9-10H2,(H2,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6155 kcal/mol

Physical Properties
Molecular Weight: 298.321 g/mol	logS: -4.55664	SlogP: 2.9167	Reactive groups: 0

Topological Properties
Globularity: 0.0293593	Sterimol/B1: 2.41187	Sterimol/B2: 2.87839	Sterimol/B3: 3.23039
Sterimol/B4: 8.23546	Sterimol/L: 16.0192

Surface and Volume Properties
Accessible surface: 535.582	Positive charged surface: 335.847	Negative charged surface: 194.545	Volume: 276
Hydrophobic surface: 418.413	Hydrophilic surface: 117.169

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.