MMsINC Database Search


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MMsINC code: MMs02192067

Type: Ionized
Formula: C₁₅H₁₁N₂O₅-

SMILES:

Oc1c(cccc1[N+](=O)[O-])\C=N\c1ccc(cc1)CC(=O)[O-]

InChI:

InChI=1/C15H12N2O5/c18-14(19)8-10-4-6-12(7-5-10)16-9-11-2-1-3-13(15(11)20)17(21)22/h1-7,9,20H,8H2,(H,18,19)/p-1/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.053 kcal/mol

Physical Properties
Molecular Weight: 299.262 g/mol	logS: -4.02922	SlogP: 1.34337	Reactive groups: 0

Topological Properties
Globularity: 0.0550475	Sterimol/B1: 2.46652	Sterimol/B2: 3.57072	Sterimol/B3: 3.71836
Sterimol/B4: 6.12987	Sterimol/L: 16.1689

Surface and Volume Properties
Accessible surface: 525.302	Positive charged surface: 235.018	Negative charged surface: 290.284	Volume: 260
Hydrophobic surface: 315.776	Hydrophilic surface: 209.526

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs02192066
NANOSIN-ZINC00262026