MMsINC Database Search


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MMsINC code: MMs02740329

Type: Neutral
Formula: C₁₀H₁₀FN₃

SMILES:

Fc1ccc(cc1)-c1n(C)c(nc1)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5037 kcal/mol

Physical Properties
Molecular Weight: 191.209 g/mol	logS: -2.89589	SlogP: 2.1676	Reactive groups: 0

Topological Properties
Globularity: 0.018637	Sterimol/B1: 2.11787	Sterimol/B2: 2.23886	Sterimol/B3: 2.63027
Sterimol/B4: 5.94022	Sterimol/L: 12.466

Surface and Volume Properties
Accessible surface: 372.897	Positive charged surface: 239.066	Negative charged surface: 133.831	Volume: 178
Hydrophobic surface: 274.653	Hydrophilic surface: 98.244

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.