MMsINC Database Search


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MMsINC code: MMs00622525

Type: Neutral
Formula: C₁₂H₁₂FN₃

SMILES:

Fc1cc2c3c([nH]c2cc1)/C(=N\N)/CCC3

InChI:

InChI=1/C12H12FN3/c13-7-4-5-10-9(6-7)8-2-1-3-11(16-14)12(8)15-10/h4-6,15H,1-3,14H2/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4859 kcal/mol

Physical Properties
Molecular Weight: 217.247 g/mol	logS: -2.87584	SlogP: 2.30607	Reactive groups: 0

Topological Properties
Globularity: 0.0270828	Sterimol/B1: 2.9404	Sterimol/B2: 2.94686	Sterimol/B3: 3.36061
Sterimol/B4: 5.00983	Sterimol/L: 12.5972

Surface and Volume Properties
Accessible surface: 411.561	Positive charged surface: 249.225	Negative charged surface: 156.525	Volume: 203.5
Hydrophobic surface: 296.543	Hydrophilic surface: 115.018

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.