MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02190074

Type: Ionized
Formula: C₉H₉N₂O₃-

SMILES:

O=C([O-])c1ccc(NC(=O)NC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.09807 kcal/mol

Physical Properties
Molecular Weight: 193.182 g/mol	logS: -1.65804	SlogP: -0.1986	Reactive groups: 0

Topological Properties
Globularity: 0.00649715	Sterimol/B1: 2.37322	Sterimol/B2: 2.38225	Sterimol/B3: 3.41326
Sterimol/B4: 4.18608	Sterimol/L: 14.0759

Surface and Volume Properties
Accessible surface: 394.407	Positive charged surface: 230.785	Negative charged surface: 163.622	Volume: 176.25
Hydrophobic surface: 229.989	Hydrophilic surface: 164.418

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

MMs02190073
NANOSIN-ZINC00134411