MMsINC Database Search


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MMsINC code: MMs02087742

Type: Neutral
Formula: C₁₂H₁₆FN₃O₃

SMILES:

Fc1cc(NC(=O)CC(NCCN)C(O)=O)ccc1

InChI:

InChI=1/C12H16FN3O3/c13-8-2-1-3-9(6-8)16-11(17)7-10(12(18)19)15-5-4-14/h1-3,6,10,15H,4-5,7,14H2,(H,16,17)(H,18,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5675 kcal/mol

Physical Properties
Molecular Weight: 269.276 g/mol	logS: -1.21801	SlogP: 0.1558	Reactive groups: 0

Topological Properties
Globularity: 0.0349942	Sterimol/B1: 2.77849	Sterimol/B2: 2.89311	Sterimol/B3: 3.24843
Sterimol/B4: 7.3206	Sterimol/L: 14.2344

Surface and Volume Properties
Accessible surface: 505.453	Positive charged surface: 329.101	Negative charged surface: 176.352	Volume: 242.5
Hydrophobic surface: 308.408	Hydrophilic surface: 197.045

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