MMsINC Database Search


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MMsINC code: MMs03699304

Type: Neutral
Formula: C₁₈H₂₁FN₄O₃

SMILES:

Fc1cc2c(nc1N1CCN(CC1)CC)N(C=C(C(O)=O)C2=O)C1CC1

InChI:

InChI=1/C18H21FN4O3/c1-2-21-5-7-22(8-6-21)17-14(19)9-12-15(24)13(18(25)26)10-23(11-3-4-11)16(12)20-17/h9-11H,2-8H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.847 kcal/mol

Physical Properties
Molecular Weight: 360.389 g/mol	logS: -2.55713	SlogP: 1.4962	Reactive groups: 1

Topological Properties
Globularity: 0.0401439	Sterimol/B1: 2.37154	Sterimol/B2: 4.54991	Sterimol/B3: 5.34864
Sterimol/B4: 5.43018	Sterimol/L: 17.7989

Surface and Volume Properties
Accessible surface: 587.59	Positive charged surface: 403.316	Negative charged surface: 184.273	Volume: 329.25
Hydrophobic surface: 368.669	Hydrophilic surface: 218.921

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.