MMsINC Database Search


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MMsINC code: MMs00071312

Type: Neutral
Formula: C₁₁H₈N₂O₄

SMILES:

o1c(ccc1\C=N\O)-c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C11H8N2O4/c14-12-7-10-4-5-11(17-10)8-2-1-3-9(6-8)13(15)16/h1-7,14H/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7679 kcal/mol

Physical Properties
Molecular Weight: 232.195 g/mol	logS: -4.14319	SlogP: 2.6629	Reactive groups: 0

Topological Properties
Globularity: 2.51531e-07	Sterimol/B1: 2.09732	Sterimol/B2: 2.09789	Sterimol/B3: 3.14222
Sterimol/B4: 6.49222	Sterimol/L: 13.3679

Surface and Volume Properties
Accessible surface: 438.601	Positive charged surface: 205.161	Negative charged surface: 233.44	Volume: 201.375
Hydrophobic surface: 248.024	Hydrophilic surface: 190.577

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

MMs00071313
ASINEX-ZINC00081618