MMsINC Database Search


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MMsINC code: MMs00441914

Type: Neutral
Formula: C₁₀H₁₀FN₃

SMILES:

Fc1ccc(cc1)-c1nn(C)c(N)c1

InChI:

InChI=1/C10H10FN3/c1-14-10(12)6-9(13-14)7-2-4-8(11)5-3-7/h2-6H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5232 kcal/mol

Physical Properties
Molecular Weight: 191.209 g/mol	logS: -2.43723	SlogP: 2.1676	Reactive groups: 0

Topological Properties
Globularity: 0.0071037	Sterimol/B1: 2.09953	Sterimol/B2: 2.42223	Sterimol/B3: 2.51331
Sterimol/B4: 5.30896	Sterimol/L: 12.7125

Surface and Volume Properties
Accessible surface: 391.069	Positive charged surface: 235.065	Negative charged surface: 156.004	Volume: 180.875
Hydrophobic surface: 311.891	Hydrophilic surface: 79.178

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.