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MMsINC code: MMs02123586

Type: Ionized
Formula: C₁₆H₁₃N₄O₄-

SMILES:

O=C([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)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9128 kcal/mol

Physical Properties
Molecular Weight: 325.304 g/mol	logS: -3.40025	SlogP: 1.24417	Reactive groups: 0

Topological Properties
Globularity: 0.46106	Sterimol/B1: 2.33244	Sterimol/B2: 4.41735	Sterimol/B3: 5.38024
Sterimol/B4: 7.12921	Sterimol/L: 12.5415

Surface and Volume Properties
Accessible surface: 496.391	Positive charged surface: 263.386	Negative charged surface: 230.013	Volume: 285.75
Hydrophobic surface: 297.101	Hydrophilic surface: 199.29

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs02123585
KEYORGANICS-ZINC04106744