MMsINC Database Search


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MMsINC code: MMs03211985

Type: Neutral
Formula: C₁₇H₂₀FN₃O₄

SMILES:

Fc1cc2c([N+]([O-])(C=C(C(O)=O)C2=O)CC)cc1N1CCN(CC1)C

InChI:

InChI=1/C17H20FN3O4/c1-3-21(25)10-12(17(23)24)16(22)11-8-13(18)14(9-15(11)21)20-6-4-19(2)5-7-20/h8-10H,3-7H2,1-2H3,(H,23,24)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.011 kcal/mol

Physical Properties
Molecular Weight: 349.362 g/mol	logS: -2.97366	SlogP: 1.5673	Reactive groups: 1

Topological Properties
Globularity: 0.0621531	Sterimol/B1: 2.33603	Sterimol/B2: 3.65717	Sterimol/B3: 3.66789
Sterimol/B4: 8.35969	Sterimol/L: 16.5235

Surface and Volume Properties
Accessible surface: 562.339	Positive charged surface: 389.219	Negative charged surface: 173.12	Volume: 311.25
Hydrophobic surface: 372.333	Hydrophilic surface: 190.006

Pharmacophoric Properties
Hydrogen bond donors: 2	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.