MMsINC Database Search


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MMsINC code: MMs00579184

Type: Neutral
Formula: C₁₉H₁₃FN₄O₂

SMILES:

Fc1ccc(cc1)C1c2c(Oc3c1ccc(O)c3)nc(N)c(C#N)c2N

InChI:

InChI=1/C19H13FN4O2/c20-10-3-1-9(2-4-10)15-12-6-5-11(25)7-14(12)26-19-16(15)17(22)13(8-21)18(23)24-19/h1-7,15,25H,(H4,22,23,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.235 kcal/mol

Physical Properties
Molecular Weight: 348.337 g/mol	logS: -4.46932	SlogP: 3.24828	Reactive groups: 0

Topological Properties
Globularity: 0.211302	Sterimol/B1: 2.95117	Sterimol/B2: 3.81267	Sterimol/B3: 5.32111
Sterimol/B4: 7.51882	Sterimol/L: 14.3747

Surface and Volume Properties
Accessible surface: 546.515	Positive charged surface: 302.731	Negative charged surface: 243.784	Volume: 304.25
Hydrophobic surface: 304.584	Hydrophilic surface: 241.931

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.