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MMsINC code: MMs00011864

Type: Ionized
Formula: C₁₂H₁₀N₂O₇-2

SMILES:

O=C(NC(CCC(=O)[O-])C(=O)[O-])c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C12H12N2O7/c15-10(16)6-5-9(12(18)19)13-11(17)7-1-3-8(4-2-7)14(20)21/h1-4,9H,5-6H2,(H,13,17)(H,15,16)(H,18,19)/p-2/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2188 kcal/mol

Physical Properties
Molecular Weight: 294.219 g/mol	logS: -2.91751	SlogP: -2.0268	Reactive groups: 0

Topological Properties
Globularity: 0.129249	Sterimol/B1: 2.49928	Sterimol/B2: 4.38454	Sterimol/B3: 5.09647
Sterimol/B4: 5.47402	Sterimol/L: 14.8408

Surface and Volume Properties
Accessible surface: 485.538	Positive charged surface: 184.205	Negative charged surface: 301.333	Volume: 239.5
Hydrophobic surface: 194.137	Hydrophilic surface: 291.401

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs00011863
ACROSORGANICS-ZINC01758360