MMsINC Database Search


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MMsINC code: MMs01530658

Type: Neutral
Formula: C₁₅H₁₅FN₆

SMILES:

Fc1ccccc1N1CCN(CC1)c1ncnc2n[nH]cc12

InChI:

InChI=1/C15H15FN6/c16-12-3-1-2-4-13(12)21-5-7-22(8-6-21)15-11-9-19-20-14(11)17-10-18-15/h1-4,9-10H,5-8H2,(H,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.237 kcal/mol

Physical Properties
Molecular Weight: 298.325 g/mol	logS: -3.7392	SlogP: 1.8186	Reactive groups: 0

Topological Properties
Globularity: 0.0685626	Sterimol/B1: 2.36528	Sterimol/B2: 3.65551	Sterimol/B3: 4.84981
Sterimol/B4: 5.52301	Sterimol/L: 15.7114

Surface and Volume Properties
Accessible surface: 507.686	Positive charged surface: 332.229	Negative charged surface: 170.619	Volume: 270.75
Hydrophobic surface: 323.146	Hydrophilic surface: 184.54

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.