MMsINC Database Search


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MMsINC code: MMs00034238

Type: Neutral
Formula: C₁₅H₁₆FN₃O₃

SMILES:

Fc1cc(ccc1)C(=O)N1CC2N(CC1)C(=O)C(NC2=O)C

InChI:

InChI=1/C15H16FN3O3/c1-9-14(21)19-6-5-18(8-12(19)13(20)17-9)15(22)10-3-2-4-11(16)7-10/h2-4,7,9,12H,5-6,8H2,1H3,(H,17,20)/t9-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.614 kcal/mol

Physical Properties
Molecular Weight: 305.309 g/mol	logS: -2.58404	SlogP: -0.003	Reactive groups: 0

Topological Properties
Globularity: 0.121146	Sterimol/B1: 2.60486	Sterimol/B2: 2.77549	Sterimol/B3: 3.94079
Sterimol/B4: 6.41344	Sterimol/L: 13.0743

Surface and Volume Properties
Accessible surface: 490.338	Positive charged surface: 296.839	Negative charged surface: 193.499	Volume: 267
Hydrophobic surface: 338.609	Hydrophilic surface: 151.729

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.