MMsINC Database Search


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MMsINC code: MMs00132422

Type: Neutral
Formula: C₁₄H₁₀FN₅O

SMILES:

Fc1ccccc1NC(=O)c1cc(-n2nnnc2)ccc1

InChI:

InChI=1/C14H10FN5O/c15-12-6-1-2-7-13(12)17-14(21)10-4-3-5-11(8-10)20-9-16-18-19-20/h1-9H,(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3554 kcal/mol

Physical Properties
Molecular Weight: 283.266 g/mol	logS: -3.3183	SlogP: 2.0537	Reactive groups: 0

Topological Properties
Globularity: 0.00879201	Sterimol/B1: 2.097	Sterimol/B2: 2.8403	Sterimol/B3: 2.92532
Sterimol/B4: 6.36905	Sterimol/L: 16.0709

Surface and Volume Properties
Accessible surface: 482.763	Positive charged surface: 213.69	Negative charged surface: 236.095	Volume: 246.625
Hydrophobic surface: 401.033	Hydrophilic surface: 81.73

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.