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MMsINC code: MMs02274690

Type: Ionized
Formula: C₁₇H₁₈N₃O₅+

SMILES:

O1c2c(Oc3c1cccc3)cc([N+](=O)[O-])cc2C(=O)NCC[NH+](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)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4306 kcal/mol

Physical Properties
Molecular Weight: 344.347 g/mol	logS: -4.93814	SlogP: 1.3671	Reactive groups: 0

Topological Properties
Globularity: 0.0279735	Sterimol/B1: 2.53182	Sterimol/B2: 4.28533	Sterimol/B3: 5.80235
Sterimol/B4: 7.35209	Sterimol/L: 16.7836

Surface and Volume Properties
Accessible surface: 602.005	Positive charged surface: 390.127	Negative charged surface: 211.879	Volume: 313.5
Hydrophobic surface: 422.125	Hydrophilic surface: 179.88

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02274689
NCID-ZINC01629053