MMsINC Database Search


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MMsINC code: MMs02626178

Type: Neutral
Formula: C₁₈H₁₅FN₄O

SMILES:

Fc1ccc(cc1)CC(O)C(n1ncnc1)c1ccc(cc1)C#N

InChI:

InChI=1/C18H15FN4O/c19-16-7-3-13(4-8-16)9-17(24)18(23-12-21-11-22-23)15-5-1-14(10-20)2-6-15/h1-8,11-12,17-18,24H,9H2/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9762 kcal/mol

Physical Properties
Molecular Weight: 322.343 g/mol	logS: -3.91803	SlogP: 2.57735	Reactive groups: 0

Topological Properties
Globularity: 0.155944	Sterimol/B1: 2.80972	Sterimol/B2: 3.4934	Sterimol/B3: 4.93792
Sterimol/B4: 7.74393	Sterimol/L: 16.1138

Surface and Volume Properties
Accessible surface: 554.875	Positive charged surface: 304.271	Negative charged surface: 250.604	Volume: 301.75
Hydrophobic surface: 378.485	Hydrophilic surface: 176.39

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.