MMsINC Database Search


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MMsINC code: MMs02204058

Type: Ionized
Formula: C₁₆H₁₂N₃O₂-

SMILES:

O=C([O-])c1ccc(N\N=C\c2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C16H13N3O2/c20-16(21)11-5-7-13(8-6-11)19-18-10-12-9-17-15-4-2-1-3-14(12)15/h1-10,17,19H,(H,20,21)/p-1/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8764 kcal/mol

Physical Properties
Molecular Weight: 278.291 g/mol	logS: -3.52666	SlogP: 1.9774	Reactive groups: 0

Topological Properties
Globularity: 2.21722e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10063	Sterimol/B3: 2.46613
Sterimol/B4: 7.16598	Sterimol/L: 16.612

Surface and Volume Properties
Accessible surface: 518.675	Positive charged surface: 251.868	Negative charged surface: 260.338	Volume: 264.75
Hydrophobic surface: 337.972	Hydrophilic surface: 180.703

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02204057
NANOSIN-ZINC03909720