MMsINC Database Search


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

MMsINC code: MMs00292927

Type: Ionized
Formula: C₂₀H₁₃N₂O₂-

SMILES:

O=C([O-])c1cc(Nc2c3c(nc4c2cccc4)cccc3)ccc1

InChI:

InChI=1/C20H14N2O2/c23-20(24)13-6-5-7-14(12-13)21-19-15-8-1-3-10-17(15)22-18-11-4-2-9-16(18)19/h1-12H,(H,21,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0496 kcal/mol

Physical Properties
Molecular Weight: 313.336 g/mol	logS: -5.67027	SlogP: 3.4951	Reactive groups: 0

Topological Properties
Globularity: 0.102046	Sterimol/B1: 2.90522	Sterimol/B2: 3.12947	Sterimol/B3: 5.00708
Sterimol/B4: 9.51759	Sterimol/L: 14.9357

Surface and Volume Properties
Accessible surface: 540.331	Positive charged surface: 265.579	Negative charged surface: 268.509	Volume: 298.75
Hydrophobic surface: 414.181	Hydrophilic surface: 126.15

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00292926
ASINEX-ZINC03899976