MMsINC Database Search


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MMsINC code: MMs02648374

Type: Neutral
Formula: C₁₅H₁₁FN₆O₃

SMILES:

Fc1ccc(NC(=O)Cn2nc(nn2)-c2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C15H11FN6O3/c16-11-3-5-12(6-4-11)17-14(23)9-21-19-15(18-20-21)10-1-7-13(8-2-10)22(24)25/h1-8H,9H2,(H,17,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0572 kcal/mol

Physical Properties
Molecular Weight: 342.29 g/mol	logS: -4.99677	SlogP: 2.2925	Reactive groups: 0

Topological Properties
Globularity: 0.0431422	Sterimol/B1: 2.39601	Sterimol/B2: 4.00333	Sterimol/B3: 4.73781
Sterimol/B4: 5.22119	Sterimol/L: 18.9045

Surface and Volume Properties
Accessible surface: 572.124	Positive charged surface: 257.708	Negative charged surface: 314.416	Volume: 284.125
Hydrophobic surface: 386.021	Hydrophilic surface: 186.103

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.