MMsINC Database Search


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MMsINC code: MMs03051592

Type: Neutral
Formula: C₁₃H₁₃FN₄

SMILES:

Fc1ccc(cc1)Cc1nc(nc2NCCc12)N

InChI:

InChI=1/C13H13FN4/c14-9-3-1-8(2-4-9)7-11-10-5-6-16-12(10)18-13(15)17-11/h1-4H,5-7H2,(H3,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.2804 kcal/mol

Physical Properties
Molecular Weight: 244.273 g/mol	logS: -3.15278	SlogP: 1.75664	Reactive groups: 0

Topological Properties
Globularity: 0.142363	Sterimol/B1: 3.41811	Sterimol/B2: 3.64311	Sterimol/B3: 4.45916
Sterimol/B4: 5.54533	Sterimol/L: 11.9179

Surface and Volume Properties
Accessible surface: 447.076	Positive charged surface: 307.34	Negative charged surface: 139.737	Volume: 227.125
Hydrophobic surface: 287.111	Hydrophilic surface: 159.965

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