MMsINC Database Search


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MMsINC code: MMs02634678

Type: Neutral
Formula: C₁₂H₁₁FN₄O

SMILES:

Fc1ccccc1\C=N\NC(=O)c1nn(cc1)C

InChI:

InChI=1/C12H11FN4O/c1-17-7-6-11(16-17)12(18)15-14-8-9-4-2-3-5-10(9)13/h2-8H,1H3,(H,15,18)/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5738 kcal/mol

Physical Properties
Molecular Weight: 246.245 g/mol	logS: -2.3161	SlogP: 1.6823	Reactive groups: 0

Topological Properties
Globularity: 0.00291568	Sterimol/B1: 2.09978	Sterimol/B2: 2.44312	Sterimol/B3: 2.51318
Sterimol/B4: 5.72011	Sterimol/L: 16.4513

Surface and Volume Properties
Accessible surface: 481.583	Positive charged surface: 299.424	Negative charged surface: 182.159	Volume: 226.375
Hydrophobic surface: 358.825	Hydrophilic surface: 122.758

Pharmacophoric Properties
Hydrogen bond donors: 1	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.