MMsINC Database Search


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MMsINC code: MMs02924933

Type: Neutral
Formula: C₁₅H₁₄FN₅O

SMILES:

Fc1cc(ccc1)Cn1ncc(NC(=O)c2nn(cc2)C)c1

InChI:

InChI=1/C15H14FN5O/c1-20-6-5-14(19-20)15(22)18-13-8-17-21(10-13)9-11-3-2-4-12(16)7-11/h2-8,10H,9H2,1H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2656 kcal/mol

Physical Properties
Molecular Weight: 299.309 g/mol	logS: -2.23077	SlogP: 2.6819	Reactive groups: 0

Topological Properties
Globularity: 0.0542019	Sterimol/B1: 2.21787	Sterimol/B2: 3.8512	Sterimol/B3: 4.20267
Sterimol/B4: 5.59733	Sterimol/L: 17.4546

Surface and Volume Properties
Accessible surface: 552.106	Positive charged surface: 352.515	Negative charged surface: 199.591	Volume: 275.875
Hydrophobic surface: 429.552	Hydrophilic surface: 122.554

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.