MMsINC Database Search


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MMsINC code: MMs02222219

Type: Ionized
Formula: C₁₅H₁₄N₃O₂-

SMILES:

O=C([O-])c1ccc(N=NN(Cc2ccccc2)C)cc1

InChI:

InChI=1/C15H15N3O2/c1-18(11-12-5-3-2-4-6-12)17-16-14-9-7-13(8-10-14)15(19)20/h2-10H,11H2,1H3,(H,19,20)/p-1/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6934 kcal/mol

Physical Properties
Molecular Weight: 268.296 g/mol	logS: -3.22444	SlogP: 2.4472	Reactive groups: 0

Topological Properties
Globularity: 0.0562879	Sterimol/B1: 2.17476	Sterimol/B2: 2.25123	Sterimol/B3: 4.66527
Sterimol/B4: 6.89345	Sterimol/L: 16.4068

Surface and Volume Properties
Accessible surface: 521.53	Positive charged surface: 298.439	Negative charged surface: 223.091	Volume: 263.375
Hydrophobic surface: 423.241	Hydrophilic surface: 98.289

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:

MMs02222218
NCID-ZINC01559455