MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02342527

Type: Neutral
Formula: C₁₀H₁₁N₃O₃

SMILES:

OC(=O)c1ccccc1C(=O)NCC(N)=N

InChI:

InChI=1/C10H11N3O3/c11-8(12)5-13-9(14)6-3-1-2-4-7(6)10(15)16/h1-4H,5H2,(H3,11,12)(H,13,14)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6582 kcal/mol

Physical Properties
Molecular Weight: 221.216 g/mol	logS: -1.97973	SlogP: 0.05057	Reactive groups: 1

Topological Properties
Globularity: 0.0441044	Sterimol/B1: 2.67365	Sterimol/B2: 3.58218	Sterimol/B3: 4.44972
Sterimol/B4: 5.35029	Sterimol/L: 13.0427

Surface and Volume Properties
Accessible surface: 424.64	Positive charged surface: 264.6	Negative charged surface: 160.04	Volume: 197.75
Hydrophobic surface: 185.548	Hydrophilic surface: 239.092

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.