MMsINC Database Search


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MMsINC code: MMs00887592

Type: Neutral
Formula: C₁₈H₁₉FN₆O₃

SMILES:

Fc1ccc(cc1)Cn1nc(C)c(NC(=O)c2n(ncc2[N+](=O)[O-])CC)c1C

InChI:

InChI=1/C18H19FN6O3/c1-4-23-17(15(9-20-23)25(27)28)18(26)21-16-11(2)22-24(12(16)3)10-13-5-7-14(19)8-6-13/h5-9H,4,10H2,1-3H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.407 kcal/mol

Physical Properties
Molecular Weight: 386.387 g/mol	logS: -3.97499	SlogP: 3.59704	Reactive groups: 0

Topological Properties
Globularity: 0.18026	Sterimol/B1: 2.35696	Sterimol/B2: 4.38353	Sterimol/B3: 5.18231
Sterimol/B4: 7.8588	Sterimol/L: 15.3084

Surface and Volume Properties
Accessible surface: 604.421	Positive charged surface: 345.104	Negative charged surface: 259.317	Volume: 343.5
Hydrophobic surface: 456.878	Hydrophilic surface: 147.543

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.