MMsINC Database Search


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MMsINC code: MMs02797295

Type: Ionized
Formula: C₁₆H₁₂N₃O₂-

SMILES:

O=C([O-])c1cccnc1Nc1cc(nc2c1cccc2)C

InChI:

InChI=1/C16H13N3O2/c1-10-9-14(11-5-2-3-7-13(11)18-10)19-15-12(16(20)21)6-4-8-17-15/h2-9H,1H3,(H,20,21)(H,17,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4933 kcal/mol

Physical Properties
Molecular Weight: 278.291 g/mol	logS: -3.1901	SlogP: 2.04532	Reactive groups: 0

Topological Properties
Globularity: 0.0161059	Sterimol/B1: 1.969	Sterimol/B2: 2.43601	Sterimol/B3: 2.87699
Sterimol/B4: 8.88597	Sterimol/L: 13.8423

Surface and Volume Properties
Accessible surface: 489.927	Positive charged surface: 278.761	Negative charged surface: 206.09	Volume: 260.25
Hydrophobic surface: 385.327	Hydrophilic surface: 104.6

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

search links for this molecule:

Parent related molecule:

MMs02797294
PUBCHEM-ZINC01329568