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MMsINC code: MMs02123585

Type: Neutral
Formula: C₁₆H₁₄N₄O₄

SMILES:

OC(=O)C(Nc1ncccc1[N+](=O)[O-])Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H14N4O4/c21-16(22)13(19-15-14(20(23)24)6-3-7-17-15)8-10-9-18-12-5-2-1-4-11(10)12/h1-7,9,13,18H,8H2,(H,17,19)(H,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1017 kcal/mol

Physical Properties
Molecular Weight: 326.312 g/mol	logS: -3.1398	SlogP: 2.57887	Reactive groups: 0

Topological Properties
Globularity: 0.270613	Sterimol/B1: 2.97403	Sterimol/B2: 3.33749	Sterimol/B3: 5.39484
Sterimol/B4: 7.57634	Sterimol/L: 11.8707

Surface and Volume Properties
Accessible surface: 517.446	Positive charged surface: 290.421	Negative charged surface: 223.666	Volume: 286.125
Hydrophobic surface: 324.181	Hydrophilic surface: 193.265

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02123586
KEYORGANICS-ZINC04106744