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PUBCHEM-ZINC03204395

MMsINC code: MMs03007683

Type: Ionized
Formula: C₂₁H₁₈N₃O₅-

SMILES:

O=C([O-])C1N(C(=O)CC)C(c2[nH]c3c(c2C1)cccc3)c1cc([N+](=O)[O-
])ccc1

InChI:

InChI=1/C21H19N3O5/c1-2-18(25)23-17(21(26)27)11-15-14-8-3-4-9-16(14)22-19(15)20(23)12-6-5-7-13(10-12)24(28)29/h3-10,17,20,22H,2,11H2,1H3,(H,26,27)/p-1/t17-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4638 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 392.391 g/mol	logS: -5.07526	SlogP: 2.17417	Reactive groups: 0

Topological Properties
Globularity: 0.20817	Sterimol/B1: 2.45638	Sterimol/B2: 2.55419	Sterimol/B3: 6.06271
Sterimol/B4: 9.88549	Sterimol/L: 14.4569

Surface and Volume Properties
Accessible surface: 608.597	Positive charged surface: 301.873	Negative charged surface: 300.982	Volume: 352.125
Hydrophobic surface: 400.856	Hydrophilic surface: 207.741

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs03007682
PUBCHEM-ZINC03204395