MMsINC Database Search


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MMsINC code: MMs02250061

Type: Neutral
Formula: C₁₀H₁₂N₂O₃

SMILES:

OC(=O)C(NC=O)Cc1ccc(N)cc1

InChI:

InChI=1/C10H12N2O3/c11-8-3-1-7(2-4-8)5-9(10(14)15)12-6-13/h1-4,6,9H,5,11H2,(H,12,13)(H,14,15)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4782 kcal/mol

Physical Properties
Molecular Weight: 208.217 g/mol	logS: -1.20548	SlogP: 0.01047	Reactive groups: 0

Topological Properties
Globularity: 0.119113	Sterimol/B1: 2.23893	Sterimol/B2: 4.17346	Sterimol/B3: 4.28376
Sterimol/B4: 4.99102	Sterimol/L: 12.3667

Surface and Volume Properties
Accessible surface: 407.788	Positive charged surface: 257.249	Negative charged surface: 150.539	Volume: 193.75
Hydrophobic surface: 192.066	Hydrophilic surface: 215.722

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs02250062
NCID-ZINC01595858