MMsINC Database Search


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MMsINC code: MMs02432312

Type: Ionized
Formula: C₉H₉N₂O₃-

SMILES:

O=C([O-])CN(N=O)c1ccc(cc1)C

InChI:

InChI=1/C9H10N2O3/c1-7-2-4-8(5-3-7)11(10-14)6-9(12)13/h2-5H,6H2,1H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3667 kcal/mol

Physical Properties
Molecular Weight: 193.182 g/mol	logS: -2.3449	SlogP: 0.23272	Reactive groups: 0

Topological Properties
Globularity: 0.0574456	Sterimol/B1: 2.84419	Sterimol/B2: 3.58203	Sterimol/B3: 3.93096
Sterimol/B4: 4.46005	Sterimol/L: 11.1681

Surface and Volume Properties
Accessible surface: 378.589	Positive charged surface: 171.685	Negative charged surface: 206.904	Volume: 176.875
Hydrophobic surface: 296.377	Hydrophilic surface: 82.212

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02432311
NCID-ZINC05047831