MMsINC Database Search


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MMsINC code: MMs02046024

Type: Neutral
Formula: C₁₆H₁₈FN₅

SMILES:

Fc1ccc(-n2ncc3c2ncnc3NCCC(C)C)cc1

InChI:

InChI=1/C16H18FN5/c1-11(2)7-8-18-15-14-9-21-22(16(14)20-10-19-15)13-5-3-12(17)4-6-13/h3-6,9-11H,7-8H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8379 kcal/mol

Physical Properties
Molecular Weight: 299.353 g/mol	logS: -5.01495	SlogP: 3.4126	Reactive groups: 0

Topological Properties
Globularity: 0.024646	Sterimol/B1: 2.46738	Sterimol/B2: 3.37974	Sterimol/B3: 3.88529
Sterimol/B4: 5.51646	Sterimol/L: 18.8734

Surface and Volume Properties
Accessible surface: 558.196	Positive charged surface: 373.808	Negative charged surface: 178.054	Volume: 288.625
Hydrophobic surface: 435.803	Hydrophilic surface: 122.393

Pharmacophoric Properties
Hydrogen bond donors: 1	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.