MMsINC Database Search


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MMsINC code: MMs02175367

Type: Ionized
Formula: C₁₅H₁₀NO₄-

SMILES:

O=C([O-])\C(=C/c1cc([N+](=O)[O-])ccc1)\c1ccccc1

InChI:

InChI=1/C15H11NO4/c17-15(18)14(12-6-2-1-3-7-12)10-11-5-4-8-13(9-11)16(19)20/h1-10H,(H,17,18)/p-1/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6455 kcal/mol

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

Topological Properties
Globularity: 0.146722	Sterimol/B1: 2.3944	Sterimol/B2: 3.20007	Sterimol/B3: 4.07918
Sterimol/B4: 7.58516	Sterimol/L: 13.2812

Surface and Volume Properties
Accessible surface: 469.758	Positive charged surface: 197.914	Negative charged surface: 271.845	Volume: 245.5
Hydrophobic surface: 304.92	Hydrophilic surface: 164.838

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:

MMs02175366
MAYBRIDGE-ZINC04710263