MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02302753

Type: Ionized
Formula: C₁₅H₁₀NO₄-

SMILES:

O=C([O-])\C(=C/c1ccccc1[N+](=O)[O-])\c1ccccc1

InChI:

InChI=1/C15H11NO4/c17-15(18)13(11-6-2-1-3-7-11)10-12-8-4-5-9-14(12)16(19)20/h1-10H,(H,17,18)/p-1/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8534 kcal/mol

Physical Properties
Molecular Weight: 268.248 g/mol	logS: -4.68827	SlogP: 1.8853	Reactive groups: 0

Topological Properties
Globularity: 0.438659	Sterimol/B1: 2.47715	Sterimol/B2: 4.2126	Sterimol/B3: 4.56671
Sterimol/B4: 7.89995	Sterimol/L: 10.4285

Surface and Volume Properties
Accessible surface: 454.247	Positive charged surface: 207.805	Negative charged surface: 246.442	Volume: 244.75
Hydrophobic surface: 308.097	Hydrophilic surface: 146.15

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02302751
NCID-ZINC01666555