MMsINC Database Search


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MMsINC code: MMs02448483

Type: Ionized
Formula: C₁₀H₉N₂O₃-

SMILES:

O=C1NC(=O)NC1(C[O-])c1ccccc1

InChI:

InChI=1/C10H9N2O3/c13-6-10(7-4-2-1-3-5-7)8(14)11-9(15)12-10/h1-5H,6H2,(H2,11,12,14,15)/q-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7502 kcal/mol

Physical Properties
Molecular Weight: 205.193 g/mol	logS: -1.77736	SlogP: 0.4633	Reactive groups: 0

Topological Properties
Globularity: 0.233807	Sterimol/B1: 3.28257	Sterimol/B2: 3.64624	Sterimol/B3: 4.07994
Sterimol/B4: 4.12636	Sterimol/L: 10.864

Surface and Volume Properties
Accessible surface: 381.335	Positive charged surface: 185.76	Negative charged surface: 195.575	Volume: 181.625
Hydrophobic surface: 195.779	Hydrophilic surface: 185.556

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 1	Basic groups: 0
Chiral centers: 1

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:

MMs02448482
NCID-ZINC05202902