MMsINC Database Search


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MMsINC code: MMs02515988

Type: Neutral
Formula: C₁₆H₁₉N₃O

SMILES:

Oc1ccc(N=Nc2cc(ccc2)C)cc1CN(C)C

InChI:

InChI=1/C16H19N3O/c1-12-5-4-6-14(9-12)17-18-15-7-8-16(20)13(10-15)11-19(2)3/h4-10,20H,11H2,1-3H3/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5875 kcal/mol

Physical Properties
Molecular Weight: 269.348 g/mol	logS: -3.2611	SlogP: 4.44402	Reactive groups: 0

Topological Properties
Globularity: 0.0282847	Sterimol/B1: 3.16018	Sterimol/B2: 3.36131	Sterimol/B3: 4.42187
Sterimol/B4: 5.29904	Sterimol/L: 17.1396

Surface and Volume Properties
Accessible surface: 550.691	Positive charged surface: 384.34	Negative charged surface: 166.351	Volume: 277.5
Hydrophobic surface: 502.044	Hydrophilic surface: 48.647

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02515989
NCID-ZINC06005897