MMsINC Database Search


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MMsINC code: MMs02161988

Type: Neutral
Formula: C₁₃H₁₂F₂N₄O

SMILES:

Fc1cccc(F)c1-c1nc(ncc1CC)N\C=N\O

InChI:

InChI=1/C13H12F2N4O/c1-2-8-6-16-13(17-7-18-20)19-12(8)11-9(14)4-3-5-10(11)15/h3-7,20H,2H2,1H3,(H,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9338 kcal/mol

Physical Properties
Molecular Weight: 278.262 g/mol	logS: -4.4639	SlogP: 2.81357	Reactive groups: 0

Topological Properties
Globularity: 0.110282	Sterimol/B1: 2.25779	Sterimol/B2: 3.03891	Sterimol/B3: 4.70812
Sterimol/B4: 6.73049	Sterimol/L: 14.6756

Surface and Volume Properties
Accessible surface: 486.119	Positive charged surface: 300.724	Negative charged surface: 184.274	Volume: 244.5
Hydrophobic surface: 313.901	Hydrophilic surface: 172.218

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.