MMsINC Database Search


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MMsINC code: MMs02634947

Type: Ionized
Formula: C₁₀H₁₁N₂O₃-

SMILES:

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

InChI:

InChI=1/C10H12N2O3/c1-2-11-10(15)12-8-5-3-7(4-6-8)9(13)14/h3-6H,2H2,1H3,(H,13,14)(H2,11,12,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.56622 kcal/mol

Physical Properties
Molecular Weight: 207.209 g/mol	logS: -1.98525	SlogP: 0.1915	Reactive groups: 0

Topological Properties
Globularity: 0.00900949	Sterimol/B1: 2.37063	Sterimol/B2: 2.37363	Sterimol/B3: 3.54935
Sterimol/B4: 3.96046	Sterimol/L: 15.3495

Surface and Volume Properties
Accessible surface: 421.56	Positive charged surface: 240.072	Negative charged surface: 181.489	Volume: 194.875
Hydrophobic surface: 245.655	Hydrophilic surface: 175.905

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

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Parent related molecule:

MMs02634946
PUBCHEM-ZINC00135316