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MMsINC code: MMs02784995

Type: Neutral
Formula: C₂₁H₁₄N₄O₅

SMILES:

OC(=O)c1c(cccc1[N+](=O)[O-])C(=O)Nc1cc(ccc1)-c1nc2n(c1)C=CC=
C2

InChI:

InChI=1/C21H14N4O5/c26-20(15-7-4-8-17(25(29)30)19(15)21(27)28)22-14-6-3-5-13(11-14)16-12-24-10-2-1-9-18(24)23-16/h1-12H,(H,22,26)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.218 kcal/mol

Physical Properties
Molecular Weight: 402.366 g/mol	logS: -5.74052	SlogP: 3.9063	Reactive groups: 0

Topological Properties
Globularity: 0.0244729	Sterimol/B1: 2.49658	Sterimol/B2: 2.52303	Sterimol/B3: 4.57382
Sterimol/B4: 9.37741	Sterimol/L: 17.908

Surface and Volume Properties
Accessible surface: 638.029	Positive charged surface: 301.208	Negative charged surface: 336.821	Volume: 346.5
Hydrophobic surface: 438.679	Hydrophilic surface: 199.35

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02784996
PUBCHEM-ZINC01187319