MMsINC Database Search


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MMsINC code: MMs00042459

Type: Neutral
Formula: C₁₀H₉FN₄

SMILES:

Fc1ccc(cc1)-c1nc(nc(N)c1)N

InChI:

InChI=1/C10H9FN4/c11-7-3-1-6(2-4-7)8-5-9(12)15-10(13)14-8/h1-5H,(H4,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.80034 kcal/mol

Physical Properties
Molecular Weight: 204.208 g/mol	logS: -3.33266	SlogP: 1.4471	Reactive groups: 0

Topological Properties
Globularity: 2.6019e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09832	Sterimol/B3: 3.37961
Sterimol/B4: 5.60799	Sterimol/L: 12.2606

Surface and Volume Properties
Accessible surface: 389.844	Positive charged surface: 229.636	Negative charged surface: 154.672	Volume: 184.5
Hydrophobic surface: 209.3	Hydrophilic surface: 180.544

Pharmacophoric Properties
Hydrogen bond donors: 2	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.