MMsINC Database Search


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MMsINC code: MMs03568979

Type: Ionized
Formula: C₁₈H₁₅N₄O₂-

SMILES:

O=C([O-])c1ccccc1N\N=C(/C)\c1ccc(-n2ccnc2)cc1

InChI:

InChI=1/C18H16N4O2/c1-13(20-21-17-5-3-2-4-16(17)18(23)24)14-6-8-15(9-7-14)22-11-10-19-12-22/h2-12,21H,1H3,(H,23,24)/p-1/b20-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6259 kcal/mol

Physical Properties
Molecular Weight: 319.344 g/mol	logS: -3.86501	SlogP: 2.0719	Reactive groups: 0

Topological Properties
Globularity: 0.050778	Sterimol/B1: 1.96919	Sterimol/B2: 3.1064	Sterimol/B3: 3.40961
Sterimol/B4: 9.08923	Sterimol/L: 17.239

Surface and Volume Properties
Accessible surface: 564.035	Positive charged surface: 323.451	Negative charged surface: 240.584	Volume: 305.5
Hydrophobic surface: 441.958	Hydrophilic surface: 122.077

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03568978
PUBCHEM-ZINC06157949