MMsINC Database Search


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MMsINC code: MMs02069057

Type: Neutral
Formula: C₁₃H₁₃FN₆

SMILES:

Fc1ccc(cc1)CCNc1ncnc2n(nnc12)C

InChI:

InChI=1/C13H13FN6/c1-20-13-11(18-19-20)12(16-8-17-13)15-7-6-9-2-4-10(14)5-3-9/h2-5,8H,6-7H2,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.872 kcal/mol

Physical Properties
Molecular Weight: 272.287 g/mol	logS: -2.9501	SlogP: 1.91117	Reactive groups: 0

Topological Properties
Globularity: 0.0496901	Sterimol/B1: 3.61878	Sterimol/B2: 3.61976	Sterimol/B3: 3.70181
Sterimol/B4: 4.73611	Sterimol/L: 17.1211

Surface and Volume Properties
Accessible surface: 505.106	Positive charged surface: 330.921	Negative charged surface: 174.184	Volume: 247.125
Hydrophobic surface: 366.595	Hydrophilic surface: 138.511

Pharmacophoric Properties
Hydrogen bond donors: 1	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.