MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03805442

Type: Ionized
Formula: C₂₂H₁₃N₄O₂-

SMILES:

O=C([O-])c1ccccc1\N=C/1\N2C(=Nc3c\1cccc3)c1c(cccc1)C2=N

InChI:

InChI=1/C22H14N4O2/c23-19-13-7-1-2-8-14(13)20-24-17-11-5-3-9-15(17)21(26(19)20)25-18-12-6-4-10-16(18)22(27)28/h1-12,23H,(H,27,28)/p-1/b23-19+,25-21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.73 kcal/mol

Physical Properties
Molecular Weight: 365.372 g/mol	logS: -6.71231	SlogP: 2.86127	Reactive groups: 0

Topological Properties
Globularity: 0.14531	Sterimol/B1: 2.49614	Sterimol/B2: 3.22295	Sterimol/B3: 5.47756
Sterimol/B4: 10.2225	Sterimol/L: 14.2742

Surface and Volume Properties
Accessible surface: 570.231	Positive charged surface: 303.226	Negative charged surface: 267.005	Volume: 337.75
Hydrophobic surface: 460.267	Hydrophilic surface: 109.964

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs03805441
PUBCHEM-ZINC06576022