MMsINC Database Search


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MMsINC code: MMs02049774

Type: Neutral
Formula: C₁₇H₁₉FN₆

SMILES:

Fc1cc(Nc2nc(N3CCCCC3)c3c(n2)n(nc3)C)ccc1

InChI:

InChI=1/C17H19FN6/c1-23-15-14(11-19-23)16(24-8-3-2-4-9-24)22-17(21-15)20-13-7-5-6-12(18)10-13/h5-7,10-11H,2-4,8-9H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9963 kcal/mol

Physical Properties
Molecular Weight: 326.379 g/mol	logS: -4.73883	SlogP: 3.5955	Reactive groups: 0

Topological Properties
Globularity: 0.042616	Sterimol/B1: 2.40851	Sterimol/B2: 2.60207	Sterimol/B3: 3.59175
Sterimol/B4: 8.36893	Sterimol/L: 16.137

Surface and Volume Properties
Accessible surface: 562.328	Positive charged surface: 408.001	Negative charged surface: 149.579	Volume: 307
Hydrophobic surface: 485.599	Hydrophilic surface: 76.729

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.