MMsINC Database Search


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MMsINC code: MMs02302754

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)=76.8693 kcal/mol

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

Topological Properties
Globularity: 0.11144	Sterimol/B1: 3.31641	Sterimol/B2: 4.08815	Sterimol/B3: 4.62639
Sterimol/B4: 4.89486	Sterimol/L: 14.4331

Surface and Volume Properties
Accessible surface: 479.065	Positive charged surface: 196.381	Negative charged surface: 282.684	Volume: 243.5
Hydrophobic surface: 339.51	Hydrophilic surface: 139.555

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