MMsINC Database Search


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MMsINC code: MMs02399068

Type: Ionized
Formula: C₁₄H₁₁N₂O₂-

SMILES:

O=C([O-])c1ccc(N=Nc2ccc(cc2)C)cc1

InChI:

InChI=1/C14H12N2O2/c1-10-2-6-12(7-3-10)15-16-13-8-4-11(5-9-13)14(17)18/h2-9H,1H3,(H,17,18)/p-1/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4113 kcal/mol

Physical Properties
Molecular Weight: 239.254 g/mol	logS: -3.98145	SlogP: 2.77392	Reactive groups: 0

Topological Properties
Globularity: 0.0253837	Sterimol/B1: 2.69987	Sterimol/B2: 3.03625	Sterimol/B3: 3.43471
Sterimol/B4: 3.53439	Sterimol/L: 16.3632

Surface and Volume Properties
Accessible surface: 484.396	Positive charged surface: 236.584	Negative charged surface: 247.812	Volume: 230.25
Hydrophobic surface: 394.693	Hydrophilic surface: 89.703

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:

MMs02399067
NCID-ZINC04742441