MMsINC Database Search


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MMsINC code: MMs02359020

Type: Ionized
Formula: C₉H₉N₂O₃-

SMILES:

O=C([O-])c1cc(NC(=O)NC)ccc1

InChI:

InChI=1/C9H10N2O3/c1-10-9(14)11-7-4-2-3-6(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)=7.19359 kcal/mol

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

Topological Properties
Globularity: 0.00766951	Sterimol/B1: 2.37576	Sterimol/B2: 2.37911	Sterimol/B3: 4.40174
Sterimol/B4: 4.74978	Sterimol/L: 13.0147

Surface and Volume Properties
Accessible surface: 386.022	Positive charged surface: 226.881	Negative charged surface: 159.141	Volume: 176.5
Hydrophobic surface: 223.428	Hydrophilic surface: 162.594

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:

MMs02359019
NCID-ZINC01739357