MMsINC Database Search


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MMsINC code: MMs00400808

Type: Ionized
Formula: C₁₄H₁₁N₂O₄-

SMILES:

O=C([O-])c1cc([N+](=O)[O-])ccc1Nc1cc(ccc1)C

InChI:

InChI=1/C14H12N2O4/c1-9-3-2-4-10(7-9)15-13-6-5-11(16(19)20)8-12(13)14(17)18/h2-8,15H,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4621 kcal/mol

Physical Properties
Molecular Weight: 271.252 g/mol	logS: -4.4992	SlogP: 2.01032	Reactive groups: 0

Topological Properties
Globularity: 0.0291571	Sterimol/B1: 2.29182	Sterimol/B2: 3.48254	Sterimol/B3: 4.40474
Sterimol/B4: 5.25449	Sterimol/L: 15.2432

Surface and Volume Properties
Accessible surface: 476.015	Positive charged surface: 209.919	Negative charged surface: 266.096	Volume: 240.625
Hydrophobic surface: 315.893	Hydrophilic surface: 160.122

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00400807
ASINEX-ZINC04905300