MMsINC Database Search


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

MMsINC code: MMs03779530

Type: Ionized
Formula: C₁₁H₁₂N₃O₄-

SMILES:

O1C(CCC1N1C=C(C)C(=O)NC1=O)(C#N)C[O-]

InChI:

InChI=1/C11H12N3O4/c1-7-4-14(10(17)13-9(7)16)8-2-3-11(5-12,6-15)18-8/h4,8H,2-3,6H2,1H3,(H,13,16,17)/q-1/t8-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.8543 kcal/mol

Physical Properties
Molecular Weight: 250.234 g/mol	logS: -1.14611	SlogP: 0.271384	Reactive groups: 0

Topological Properties
Globularity: 0.121085	Sterimol/B1: 3.58158	Sterimol/B2: 4.11608	Sterimol/B3: 4.36001
Sterimol/B4: 5.31266	Sterimol/L: 12.4482

Surface and Volume Properties
Accessible surface: 442.103	Positive charged surface: 228.091	Negative charged surface: 214.012	Volume: 217.5
Hydrophobic surface: 218.811	Hydrophilic surface: 223.292

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 1	Basic groups: 0
Chiral centers: 2

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:

MMs03779529
PUBCHEM-ZINC06521131