MMsINC Database Search


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MMsINC code: MMs02814620

Type: Neutral
Formula: C₁₄H₁₄FN₇

SMILES:

Fc1ccc(cc1)CN(C)c1nc2c(nc(nc2N)N)nc1

InChI:

InChI=1/C14H14FN7/c1-22(7-8-2-4-9(15)5-3-8)10-6-18-13-11(19-10)12(16)20-14(17)21-13/h2-6H,7H2,1H3,(H4,16,17,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1404 kcal/mol

Physical Properties
Molecular Weight: 299.313 g/mol	logS: -3.48031	SlogP: 1.6261	Reactive groups: 0

Topological Properties
Globularity: 0.08731	Sterimol/B1: 2.30667	Sterimol/B2: 3.34638	Sterimol/B3: 3.53726
Sterimol/B4: 7.70595	Sterimol/L: 14.786

Surface and Volume Properties
Accessible surface: 504.69	Positive charged surface: 342.707	Negative charged surface: 161.983	Volume: 268.75
Hydrophobic surface: 279.692	Hydrophilic surface: 224.998

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.