MMsINC Database Search


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MMsINC code: MMs02272707

Type: Neutral
Formula: C₁₅H₁₂FN₃O

SMILES:

Fc1ccc(cc1)C12N(c3cccnc3N1)C(=O)CC2

InChI:

InChI=1/C15H12FN3O/c16-11-5-3-10(4-6-11)15-8-7-13(20)19(15)12-2-1-9-17-14(12)18-15/h1-6,9H,7-8H2,(H,17,18)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8866 kcal/mol

Physical Properties
Molecular Weight: 269.279 g/mol	logS: -2.83077	SlogP: 2.9375	Reactive groups: 0

Topological Properties
Globularity: 0.336634	Sterimol/B1: 3.14536	Sterimol/B2: 3.31937	Sterimol/B3: 4.84985
Sterimol/B4: 6.50397	Sterimol/L: 11.5076

Surface and Volume Properties
Accessible surface: 450.724	Positive charged surface: 262.709	Negative charged surface: 188.014	Volume: 240
Hydrophobic surface: 368.98	Hydrophilic surface: 81.744

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.