MMsINC Database Search


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MMsINC code: MMs02360790

Type: Neutral
Formula: C₁₂H₁₇N₃O₂

SMILES:

OC(=O)c1ccccc1N=NN(CCCC)C

InChI:

InChI=1/C12H17N3O2/c1-3-4-9-15(2)14-13-11-8-6-5-7-10(11)12(16)17/h5-8H,3-4,9H2,1-2H3,(H,16,17)/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4472 kcal/mol

Physical Properties
Molecular Weight: 235.287 g/mol	logS: -2.24029	SlogP: 3.1154	Reactive groups: 0

Topological Properties
Globularity: 0.0499072	Sterimol/B1: 2.10316	Sterimol/B2: 4.22011	Sterimol/B3: 4.26403
Sterimol/B4: 5.25561	Sterimol/L: 14.8958

Surface and Volume Properties
Accessible surface: 490.895	Positive charged surface: 348.588	Negative charged surface: 142.308	Volume: 237.5
Hydrophobic surface: 383.259	Hydrophilic surface: 107.636

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02360791
NCID-ZINC01746221