MMsINC Database Search


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MMsINC code: MMs02046038

Type: Neutral
Formula: C₁₇H₁₈FN₅

SMILES:

Fc1ccc(-n2ncc3c2ncnc3N2CC(CCC2)C)cc1

InChI:

InChI=1/C17H18FN5/c1-12-3-2-8-22(10-12)16-15-9-21-23(17(15)20-11-19-16)14-6-4-13(18)5-7-14/h4-7,9,11-12H,2-3,8,10H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.456 kcal/mol

Physical Properties
Molecular Weight: 311.364 g/mol	logS: -4.5424	SlogP: 3.1909	Reactive groups: 0

Topological Properties
Globularity: 0.0362561	Sterimol/B1: 2.46015	Sterimol/B2: 3.76569	Sterimol/B3: 3.79325
Sterimol/B4: 5.23947	Sterimol/L: 17.5433

Surface and Volume Properties
Accessible surface: 539.239	Positive charged surface: 369.716	Negative charged surface: 166.082	Volume: 294.375
Hydrophobic surface: 447.452	Hydrophilic surface: 91.787

Pharmacophoric Properties
Hydrogen bond donors: 0	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.