MMsINC Database Search


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MMsINC code: MMs01028100

Type: Neutral
Formula: C₁₆H₁₅FN₄O₂

SMILES:

Fc1ccccc1CNC(=O)CN1N=C(n2c(ccc2)C1=O)C

InChI:

InChI=1/C16H15FN4O2/c1-11-19-21(16(23)14-7-4-8-20(11)14)10-15(22)18-9-12-5-2-3-6-13(12)17/h2-8H,9-10H2,1H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1137 kcal/mol

Physical Properties
Molecular Weight: 314.32 g/mol	logS: -2.90082	SlogP: 1.8473	Reactive groups: 0

Topological Properties
Globularity: 0.0321068	Sterimol/B1: 2.29684	Sterimol/B2: 2.91863	Sterimol/B3: 3.62337
Sterimol/B4: 7.22981	Sterimol/L: 17.6699

Surface and Volume Properties
Accessible surface: 557.701	Positive charged surface: 312.852	Negative charged surface: 244.849	Volume: 285.125
Hydrophobic surface: 428.22	Hydrophilic surface: 129.481

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.