MMsINC Database Search


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MMsINC code: MMs00079930

Type: Ionized
Formula: C₁₀H₁₁N₂O₃-

SMILES:

O=C([O-])C(NC(=O)N)Cc1ccccc1

InChI:

InChI=1/C10H12N2O3/c11-10(15)12-8(9(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,13,14)(H3,11,12,15)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.62813 kcal/mol

Physical Properties
Molecular Weight: 207.209 g/mol	logS: -1.79598	SlogP: -0.98413	Reactive groups: 0

Topological Properties
Globularity: 0.188398	Sterimol/B1: 3.37512	Sterimol/B2: 3.54389	Sterimol/B3: 4.53744
Sterimol/B4: 5.17739	Sterimol/L: 11.3477

Surface and Volume Properties
Accessible surface: 399.617	Positive charged surface: 226.864	Negative charged surface: 172.753	Volume: 193.25
Hydrophobic surface: 209.301	Hydrophilic surface: 190.316

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

MMs00079929
ASINEX-ZINC00129406