MMsINC Database Search


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MMsINC code: MMs03076490

Type: Neutral
Formula: C₁₇H₁₅N₃O₅

SMILES:

Oc1c2c(C(=O)c3c(cccc3)C2=O)c(NC(C(=O)NN)CO)cc1

InChI:

InChI=1/C17H15N3O5/c18-20-17(25)11(7-21)19-10-5-6-12(22)14-13(10)15(23)8-3-1-2-4-9(8)16(14)24/h1-6,11,19,21-22H,7,18H2,(H,20,25)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.506 kcal/mol

Physical Properties
Molecular Weight: 341.323 g/mol	logS: -3.37546	SlogP: -0.0697	Reactive groups: 0

Topological Properties
Globularity: 0.0563202	Sterimol/B1: 2.50619	Sterimol/B2: 3.3526	Sterimol/B3: 4.21149
Sterimol/B4: 8.4694	Sterimol/L: 15.9304

Surface and Volume Properties
Accessible surface: 544.55	Positive charged surface: 341.44	Negative charged surface: 203.11	Volume: 293.625
Hydrophobic surface: 273.788	Hydrophilic surface: 270.762

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.