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MMsINC code: MMs02331556

Type: Ionized
Formula: C₁₄H₁₈N₃O₂-

SMILES:

O=C([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)/p-1/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7494 kcal/mol

Physical Properties
Molecular Weight: 260.317 g/mol	logS: -2.92768	SlogP: 2.3133	Reactive groups: 0

Topological Properties
Globularity: 0.105083	Sterimol/B1: 2.13214	Sterimol/B2: 2.72191	Sterimol/B3: 4.93508
Sterimol/B4: 7.45416	Sterimol/L: 13.7085

Surface and Volume Properties
Accessible surface: 504.971	Positive charged surface: 332.389	Negative charged surface: 172.582	Volume: 258.875
Hydrophobic surface: 426.545	Hydrophilic surface: 78.426

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

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Parent related molecule:

MMs02331555
NCID-ZINC01702176