MMsINC Database Search


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MMsINC code: MMs03470757

Type: Neutral
Formula: C₁₆H₁₂FN₅O₂

SMILES:

Fc1cc(ccc1)CNC(=O)C1=NNC(=NC1=O)c1ncccc1

InChI:

InChI=1/C16H12FN5O2/c17-11-5-3-4-10(8-11)9-19-15(23)13-16(24)20-14(22-21-13)12-6-1-2-7-18-12/h1-8H,9H2,(H,19,23)(H,20,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2088 kcal/mol

Physical Properties
Molecular Weight: 325.303 g/mol	logS: -3.8302	SlogP: 1.0359	Reactive groups: 0

Topological Properties
Globularity: 0.0345443	Sterimol/B1: 3.66361	Sterimol/B2: 3.81762	Sterimol/B3: 4.70691
Sterimol/B4: 5.15516	Sterimol/L: 17.5454

Surface and Volume Properties
Accessible surface: 556.457	Positive charged surface: 315.663	Negative charged surface: 240.795	Volume: 285.5
Hydrophobic surface: 382.648	Hydrophilic surface: 173.809

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.