MMsINC Database Search


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MMsINC code: MMs00567846

Type: Ionized
Formula: C₁₁H₁₁N₄O₃-

SMILES:

O(CC(OCC)=O)c1ccc(cc1)-c1nnn[n-]1

InChI:

InChI=1/C11H11N4O3/c1-2-17-10(16)7-18-9-5-3-8(4-6-9)11-12-14-15-13-11/h3-6H,2,7H2,1H3/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6741 kcal/mol

Physical Properties
Molecular Weight: 247.234 g/mol	logS: -2.83127	SlogP: 0.4377	Reactive groups: 1

Topological Properties
Globularity: 0.00909314	Sterimol/B1: 2.37725	Sterimol/B2: 2.40698	Sterimol/B3: 2.78844
Sterimol/B4: 5.06684	Sterimol/L: 17.7829

Surface and Volume Properties
Accessible surface: 478.103	Positive charged surface: 244.218	Negative charged surface: 233.885	Volume: 221.5
Hydrophobic surface: 282.165	Hydrophilic surface: 195.938

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 4	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:

Parent related molecule:

MMs00567845
CHEMBLOCK-ZINC04653578