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MMsINC code: MMs02844689

Type: Neutral
Formula: C₁₈H₁₉N₃O₄

SMILES:

O=C1NC(=O)c2c3c1c(ccc3c([N+](=O)[O-])cc2)CCN(CC)CC

InChI:

InChI=1/C18H19N3O4/c1-3-20(4-2)10-9-11-5-6-12-14(21(24)25)8-7-13-16(12)15(11)18(23)19-17(13)22/h5-8H,3-4,9-10H2,1-2H3,(H,19,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6831 kcal/mol

Physical Properties
Molecular Weight: 341.367 g/mol	logS: -5.29617	SlogP: 2.51587	Reactive groups: 0

Topological Properties
Globularity: 0.0597127	Sterimol/B1: 2.39805	Sterimol/B2: 4.36144	Sterimol/B3: 4.38873
Sterimol/B4: 6.31766	Sterimol/L: 15.3327

Surface and Volume Properties
Accessible surface: 557.748	Positive charged surface: 318.996	Negative charged surface: 228.421	Volume: 311.75
Hydrophobic surface: 341.932	Hydrophilic surface: 215.816

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

MMs02844690
PUBCHEM-ZINC02003016