MMsINC Database Search


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MMsINC code: MMs00034764

Type: Neutral
Formula: C₁₂H₁₄FN₃O₂

SMILES:

Fc1cc(ccc1)C(=O)N1CC(NCC1)C(=O)N

InChI:

InChI=1/C12H14FN3O2/c13-9-3-1-2-8(6-9)12(18)16-5-4-15-10(7-16)11(14)17/h1-3,6,10,15H,4-5,7H2,(H2,14,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0259 kcal/mol

Physical Properties
Molecular Weight: 251.261 g/mol	logS: -1.91434	SlogP: -0.275	Reactive groups: 0

Topological Properties
Globularity: 0.146011	Sterimol/B1: 2.36195	Sterimol/B2: 4.39835	Sterimol/B3: 4.66099
Sterimol/B4: 5.52123	Sterimol/L: 11.8106

Surface and Volume Properties
Accessible surface: 442.247	Positive charged surface: 276.412	Negative charged surface: 165.835	Volume: 227.625
Hydrophobic surface: 288.27	Hydrophilic surface: 153.977

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.