MMsINC Database Search


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MMsINC code: MMs03265069

Type: Neutral
Formula: C₁₈H₂₁FN₄O₄

SMILES:

Fc1c(N2CC(N)CC2)c(OC)c2N(C=C(C(O)=O)C(=O)c2c1N)C1CC1

InChI:

InChI=1/C18H21FN4O4/c1-27-17-14-11(13(21)12(19)15(17)22-5-4-8(20)6-22)16(24)10(18(25)26)7-23(14)9-2-3-9/h7-9H,2-6,20-21H2,1H3,(H,25,26)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=227.097 kcal/mol

Physical Properties
Molecular Weight: 376.388 g/mol	logS: -2.63204	SlogP: 1.0875	Reactive groups: 1

Topological Properties
Globularity: 0.0697091	Sterimol/B1: 2.73213	Sterimol/B2: 2.74081	Sterimol/B3: 4.53782
Sterimol/B4: 8.25356	Sterimol/L: 15.7908

Surface and Volume Properties
Accessible surface: 569.858	Positive charged surface: 421.189	Negative charged surface: 148.669	Volume: 328.75
Hydrophobic surface: 289.595	Hydrophilic surface: 280.263

Pharmacophoric Properties
Hydrogen bond donors: 4	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.