MMsINC Database Search


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MMsINC code: MMs00381404

Type: Tautomer
Formula: C₁₇H₂₇FN₆+2

SMILES:

Fc1ccccc1C([NH+]1CC[NH+](CC1)C)c1nnnn1C(C)(C)C

InChI:

InChI=1/C17H25FN6/c1-17(2,3)24-16(19-20-21-24)15(13-7-5-6-8-14(13)18)23-11-9-22(4)10-12-23/h5-8,15H,9-12H2,1-4H3/p+2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.351 kcal/mol

Physical Properties
Molecular Weight: 334.443 g/mol	logS: -1.9752	SlogP: -0.5232	Reactive groups: 0

Topological Properties
Globularity: 0.220153	Sterimol/B1: 2.66962	Sterimol/B2: 3.42731	Sterimol/B3: 5.34281
Sterimol/B4: 8.72682	Sterimol/L: 13.0887

Surface and Volume Properties
Accessible surface: 555.85	Positive charged surface: 385.944	Negative charged surface: 137.497	Volume: 338.375
Hydrophobic surface: 437.044	Hydrophilic surface: 118.806

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

search links for this molecule:

Parent related molecule:

MMs00381403
ASINEX-ZINC04850234