MMsINC Database Search


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MMsINC code: MMs02331555

Type: Neutral
Formula: C₁₄H₁₉N₃O₂

SMILES:

OC(=O)c1ccccc1N=NN(C)C1CCCCC1

InChI:

InChI=1/C14H19N3O2/c1-17(11-7-3-2-4-8-11)16-15-13-10-6-5-9-12(13)14(18)19/h5-6,9-11H,2-4,7-8H2,1H3,(H,18,19)/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1884 kcal/mol

Physical Properties
Molecular Weight: 261.325 g/mol	logS: -2.66723	SlogP: 3.648	Reactive groups: 0

Topological Properties
Globularity: 0.0715754	Sterimol/B1: 2.05059	Sterimol/B2: 3.61937	Sterimol/B3: 3.63387
Sterimol/B4: 7.81894	Sterimol/L: 14.0979

Surface and Volume Properties
Accessible surface: 502.896	Positive charged surface: 359.115	Negative charged surface: 143.782	Volume: 262.875
Hydrophobic surface: 419.684	Hydrophilic surface: 83.212

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

MMs02331556
NCID-ZINC01702176