MMsINC Database Search


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MMsINC code: MMs00071313

Type: Tautomer
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)=73.8212 kcal/mol

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

Topological Properties
Globularity: 2.95631e-07	Sterimol/B1: 2.09732	Sterimol/B2: 2.09789	Sterimol/B3: 2.80373
Sterimol/B4: 6.53824	Sterimol/L: 12.8856

Surface and Volume Properties
Accessible surface: 426.856	Positive charged surface: 206.451	Negative charged surface: 220.405	Volume: 198
Hydrophobic surface: 244.391	Hydrophilic surface: 182.465

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

search links for this molecule:

Parent related molecule:

MMs00071312
ASINEX-ZINC00081618