MMsINC Database Search


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MMsINC code: MMs01816697

Type: Neutral
Formula: C₁₇H₂₀FN₅O₄

SMILES:

Fc1ccc(cc1)Cn1c2c(nc1NCC(O)CO)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C17H20FN5O4/c1-21-14-13(15(26)22(2)17(21)27)23(8-10-3-5-11(18)6-4-10)16(20-14)19-7-12(25)9-24/h3-6,12,24-25H,7-9H2,1-2H3,(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4981 kcal/mol

Physical Properties
Molecular Weight: 377.376 g/mol	logS: -2.74433	SlogP: 0.7438	Reactive groups: 0

Topological Properties
Globularity: 0.088542	Sterimol/B1: 2.26068	Sterimol/B2: 2.55802	Sterimol/B3: 4.91965
Sterimol/B4: 10.9221	Sterimol/L: 16.0865

Surface and Volume Properties
Accessible surface: 610.353	Positive charged surface: 438.674	Negative charged surface: 171.679	Volume: 333.125
Hydrophobic surface: 421.808	Hydrophilic surface: 188.545

Pharmacophoric Properties
Hydrogen bond donors: 3	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.