MMsINC Database Search


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MMsINC code: MMs00522909

Type: Ionized
Formula: C₁₄H₉N₂O₆-

SMILES:

Oc1c(cccc1NC(=O)c1cc([N+](=O)[O-])ccc1)C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0576 kcal/mol

Physical Properties
Molecular Weight: 301.234 g/mol	logS: -4.013	SlogP: 0.9162	Reactive groups: 0

Topological Properties
Globularity: 0.0155273	Sterimol/B1: 2.11379	Sterimol/B2: 2.55106	Sterimol/B3: 3.3933
Sterimol/B4: 6.31209	Sterimol/L: 16.6218

Surface and Volume Properties
Accessible surface: 484.259	Positive charged surface: 196.301	Negative charged surface: 287.957	Volume: 247.875
Hydrophobic surface: 261.609	Hydrophilic surface: 222.65

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs00522908
CHEMBLOCK-ZINC01429481