MMsINC Database Search


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MMsINC code: MMs01014561

Type: Ionized
Formula: C₁₅H₁₂N₃O₂-

SMILES:

O=C([O-])c1cnn(c1-n1cccc1)-c1ccc(cc1)C

InChI:

InChI=1/C15H13N3O2/c1-11-4-6-12(7-5-11)18-14(17-8-2-3-9-17)13(10-16-18)15(19)20/h2-10H,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4829 kcal/mol

Physical Properties
Molecular Weight: 266.28 g/mol	logS: -2.71491	SlogP: 1.33492	Reactive groups: 0

Topological Properties
Globularity: 0.0612045	Sterimol/B1: 2.59226	Sterimol/B2: 3.45219	Sterimol/B3: 4.84623
Sterimol/B4: 5.71084	Sterimol/L: 13.5999

Surface and Volume Properties
Accessible surface: 483.357	Positive charged surface: 245.362	Negative charged surface: 237.995	Volume: 252.125
Hydrophobic surface: 357.248	Hydrophilic surface: 126.109

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01014560
CHEMDIV-ZINC06751557