MMsINC Database Search


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MMsINC code: MMs02928371

Type: Neutral
Formula: C₁₂H₁₁FN₄O₂

SMILES:

Fc1ccc(cc1)C(=O)Nc1cn(nc1C(=O)N)C

InChI:

InChI=1/C12H11FN4O2/c1-17-6-9(10(16-17)11(14)18)15-12(19)7-2-4-8(13)5-3-7/h2-6H,1H3,(H2,14,18)(H,15,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2344 kcal/mol

Physical Properties
Molecular Weight: 262.244 g/mol	logS: -2.38494	SlogP: 1.2696	Reactive groups: 0

Topological Properties
Globularity: 0.00441043	Sterimol/B1: 2.10074	Sterimol/B2: 2.35077	Sterimol/B3: 2.51285
Sterimol/B4: 7.54812	Sterimol/L: 14.5136

Surface and Volume Properties
Accessible surface: 469.731	Positive charged surface: 284.027	Negative charged surface: 185.704	Volume: 229.375
Hydrophobic surface: 296.657	Hydrophilic surface: 173.074

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.