MMsINC Database Search


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MMsINC code: MMs00376535

Type: Ionized
Formula: C₁₃H₈ClN₂O₄-

SMILES:

Clc1cc(Nc2cc([N+](=O)[O-])ccc2)c(cc1)C(=O)[O-]

InChI:

InChI=1/C13H9ClN2O4/c14-8-4-5-11(13(17)18)12(6-8)15-9-2-1-3-10(7-9)16(19)20/h1-7,15H,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0279 kcal/mol

Physical Properties
Molecular Weight: 291.67 g/mol	logS: -4.75957	SlogP: 2.3553	Reactive groups: 0

Topological Properties
Globularity: 0.0346253	Sterimol/B1: 2.097	Sterimol/B2: 3.62613	Sterimol/B3: 3.81484
Sterimol/B4: 6.69438	Sterimol/L: 14.1571

Surface and Volume Properties
Accessible surface: 477.074	Positive charged surface: 161.456	Negative charged surface: 315.618	Volume: 238.875
Hydrophobic surface: 312.659	Hydrophilic surface: 164.415

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:

MMs00376534
ASINEX-ZINC04838136