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MMsINC code: MMs02274689

Type: Neutral
Formula: C₁₇H₁₇N₃O₅

SMILES:

O1c2c(Oc3c1cccc3)cc([N+](=O)[O-])cc2C(=O)NCCN(C)C

InChI:

InChI=1/C17H17N3O5/c1-19(2)8-7-18-17(21)12-9-11(20(22)23)10-15-16(12)25-14-6-4-3-5-13(14)24-15/h3-6,9-10H,7-8H2,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5947 kcal/mol

Physical Properties
Molecular Weight: 343.339 g/mol	logS: -4.96253	SlogP: 2.7842	Reactive groups: 0

Topological Properties
Globularity: 0.0165717	Sterimol/B1: 2.42448	Sterimol/B2: 3.80373	Sterimol/B3: 5.23364
Sterimol/B4: 7.55952	Sterimol/L: 17.5418

Surface and Volume Properties
Accessible surface: 594.467	Positive charged surface: 379.853	Negative charged surface: 214.614	Volume: 309
Hydrophobic surface: 471.688	Hydrophilic surface: 122.779

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs02274690
NCID-ZINC01629053