MMsINC Database Search


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

MMsINC code: MMs00285079

Type: Neutral
Formula: C₁₂H₁₁N₃O₃

SMILES:

O=C(C(=O)NNC(=O)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C12H11N3O3/c1-7(16)14-15-12(18)11(17)9-6-13-10-5-3-2-4-8(9)10/h2-6,13H,1H3,(H,14,16)(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6138 kcal/mol

Physical Properties
Molecular Weight: 245.238 g/mol	logS: -2.44411	SlogP: 0.5179	Reactive groups: 0

Topological Properties
Globularity: 0.00331662	Sterimol/B1: 2.1081	Sterimol/B2: 2.51289	Sterimol/B3: 4.17802
Sterimol/B4: 4.188	Sterimol/L: 16.3148

Surface and Volume Properties
Accessible surface: 458.106	Positive charged surface: 243.779	Negative charged surface: 208.46	Volume: 219.375
Hydrophobic surface: 268.74	Hydrophilic surface: 189.366

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.