MMsINC Database Search


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MMsINC code: MMs01186075

Type: Neutral
Formula: C₁₇H₁₇N₃O₅

SMILES:

o1cccc1Cn1c2c(nc1CNC(=O)COC)cc(cc2)C(O)=O

InChI:

InChI=1/C17H17N3O5/c1-24-10-16(21)18-8-15-19-13-7-11(17(22)23)4-5-14(13)20(15)9-12-3-2-6-25-12/h2-7H,8-10H2,1H3,(H,18,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2847 kcal/mol

Physical Properties
Molecular Weight: 343.339 g/mol	logS: -3.30805	SlogP: 2.1712	Reactive groups: 0

Topological Properties
Globularity: 0.0936755	Sterimol/B1: 2.33744	Sterimol/B2: 3.40897	Sterimol/B3: 5.05629
Sterimol/B4: 6.79203	Sterimol/L: 18.0542

Surface and Volume Properties
Accessible surface: 582.05	Positive charged surface: 365.734	Negative charged surface: 216.315	Volume: 311.625
Hydrophobic surface: 387.31	Hydrophilic surface: 194.74

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01186076
COMGENEX-ZINC06690624