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MMsINC code: MMs02413293

Type: Ionized
Formula: C₁₆H₁₅N₂O₂-

SMILES:

O=C([O-])Cc1ccc(N=Nc2ccc(cc2)CC)cc1

InChI:

InChI=1/C16H16N2O2/c1-2-12-3-7-14(8-4-12)17-18-15-9-5-13(6-10-15)11-16(19)20/h3-10H,2,11H2,1H3,(H,19,20)/p-1/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3047 kcal/mol

Physical Properties
Molecular Weight: 267.308 g/mol	logS: -4.55814	SlogP: 2.95674	Reactive groups: 0

Topological Properties
Globularity: 0.0364499	Sterimol/B1: 3.22011	Sterimol/B2: 3.3366	Sterimol/B3: 3.91035
Sterimol/B4: 3.98827	Sterimol/L: 17.5917

Surface and Volume Properties
Accessible surface: 536.362	Positive charged surface: 292.176	Negative charged surface: 244.186	Volume: 267.875
Hydrophobic surface: 427.814	Hydrophilic surface: 108.548

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

search links for this molecule:

Parent related molecule:

MMs02413292
NCID-ZINC04896184