MMsINC Database Search


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MMsINC code: MMs00734008

Type: Neutral
Formula: C₁₄H₁₀N₂O₆

SMILES:

Oc1cc(C(O)=O)c(NC(=O)c2cc([N+](=O)[O-])ccc2)cc1

InChI:

InChI=1/C14H10N2O6/c17-10-4-5-12(11(7-10)14(19)20)15-13(18)8-2-1-3-9(6-8)16(21)22/h1-7,17H,(H,15,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2024 kcal/mol

Physical Properties
Molecular Weight: 302.242 g/mol	logS: -3.75255	SlogP: 2.2509	Reactive groups: 0

Topological Properties
Globularity: 0.0186356	Sterimol/B1: 2.097	Sterimol/B2: 3.29151	Sterimol/B3: 3.58483
Sterimol/B4: 6.13558	Sterimol/L: 15.905

Surface and Volume Properties
Accessible surface: 488.131	Positive charged surface: 234.684	Negative charged surface: 253.447	Volume: 249.5
Hydrophobic surface: 241.311	Hydrophilic surface: 246.82

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00734009
CHEMBRIDGE-ZINC02881290