MMsINC Database Search


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MMsINC code: MMs02070179

Type: Neutral
Formula: C₁₈H₁₂FN₅O₃

SMILES:

Fc1ccccc1N1c2nc(nc(c2NC1=O)C(=O)N)-c1cc(O)ccc1

InChI:

InChI=1/C18H12FN5O3/c19-11-6-1-2-7-12(11)24-17-14(22-18(24)27)13(15(20)26)21-16(23-17)9-4-3-5-10(25)8-9/h1-8,25H,(H2,20,26)(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2106 kcal/mol

Physical Properties
Molecular Weight: 365.324 g/mol	logS: -5.56227	SlogP: 2.7708	Reactive groups: 0

Topological Properties
Globularity: 0.0575386	Sterimol/B1: 2.43017	Sterimol/B2: 4.33583	Sterimol/B3: 5.06261
Sterimol/B4: 8.08195	Sterimol/L: 14.6915

Surface and Volume Properties
Accessible surface: 580.132	Positive charged surface: 312.929	Negative charged surface: 261.233	Volume: 308.125
Hydrophobic surface: 338.462	Hydrophilic surface: 241.67

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.