MMsINC Database Search


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MMsINC code: MMs00319888

Type: Neutral
Formula: C₁₇H₂₇FN₆+2

SMILES:

Fc1ccc(cc1)Cn1nnnc1C([NH+]1CC[NH+](CC1)C)C(C)C

InChI:

InChI=1/C17H25FN6/c1-13(2)16(23-10-8-22(3)9-11-23)17-19-20-21-24(17)12-14-4-6-15(18)7-5-14/h4-7,13,16H,8-12H2,1-3H3/p+2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.1 kcal/mol

Physical Properties
Molecular Weight: 334.443 g/mol	logS: -1.72432	SlogP: -0.6673	Reactive groups: 0

Topological Properties
Globularity: 0.284246	Sterimol/B1: 2.65451	Sterimol/B2: 2.87325	Sterimol/B3: 7.0666
Sterimol/B4: 9.46405	Sterimol/L: 12.5605

Surface and Volume Properties
Accessible surface: 557.631	Positive charged surface: 376.32	Negative charged surface: 148.555	Volume: 341.625
Hydrophobic surface: 433.564	Hydrophilic surface: 124.067

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

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Ions/Tautomers related molecules

MMs00319890
ASINEX-ZINC04230645