MMsINC Database Search


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MMsINC code: MMs00093502

Type: Neutral
Formula: C₁₂H₁₄FN₃

SMILES:

Fc1ccc(cc1)Cn1nc(C)c(N)c1C

InChI:

InChI=1/C12H14FN3/c1-8-12(14)9(2)16(15-8)7-10-3-5-11(13)6-4-10/h3-6H,7,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8779 kcal/mol

Physical Properties
Molecular Weight: 219.263 g/mol	logS: -2.12547	SlogP: 2.53594	Reactive groups: 0

Topological Properties
Globularity: 0.141526	Sterimol/B1: 2.45884	Sterimol/B2: 3.06073	Sterimol/B3: 4.28279
Sterimol/B4: 6.49703	Sterimol/L: 12.1252

Surface and Volume Properties
Accessible surface: 433.181	Positive charged surface: 264.901	Negative charged surface: 168.28	Volume: 214.875
Hydrophobic surface: 354.205	Hydrophilic surface: 78.976

Pharmacophoric Properties
Hydrogen bond donors: 1	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.