MMsINC Database Search


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MMsINC code: MMs00833694

Type: Neutral
Formula: C₁₂H₁₁FN₄

SMILES:

Fc1cc2c3ncnc(N(C)C)c3[nH]c2cc1

InChI:

InChI=1/C12H11FN4/c1-17(2)12-11-10(14-6-15-12)8-5-7(13)3-4-9(8)16-11/h3-6,16H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5837 kcal/mol

Physical Properties
Molecular Weight: 230.246 g/mol	logS: -2.92677	SlogP: 2.3162	Reactive groups: 0

Topological Properties
Globularity: 0.0267684	Sterimol/B1: 2.29672	Sterimol/B2: 3.49587	Sterimol/B3: 4.03762
Sterimol/B4: 5.22274	Sterimol/L: 13.2092

Surface and Volume Properties
Accessible surface: 420.889	Positive charged surface: 290.585	Negative charged surface: 124.718	Volume: 212
Hydrophobic surface: 341.947	Hydrophilic surface: 78.942

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