MMsINC Database Search


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

MMsINC code: MMs01752613

Type: Ionized
Formula: C₁₇H₁₁N₂O₂-

SMILES:

O=C([O-])c1cc(\N=C\c2nc3c(cc2)cccc3)ccc1

InChI:

InChI=1/C17H12N2O2/c20-17(21)13-5-3-6-14(10-13)18-11-15-9-8-12-4-1-2-7-16(12)19-15/h1-11H,(H,20,21)/p-1/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8699 kcal/mol

Physical Properties
Molecular Weight: 275.287 g/mol	logS: -4.28093	SlogP: 2.3489	Reactive groups: 0

Topological Properties
Globularity: 0.0399671	Sterimol/B1: 3.2914	Sterimol/B2: 3.31679	Sterimol/B3: 3.58428
Sterimol/B4: 4.45682	Sterimol/L: 17.0465

Surface and Volume Properties
Accessible surface: 517.281	Positive charged surface: 255.637	Negative charged surface: 256.771	Volume: 263.375
Hydrophobic surface: 382.429	Hydrophilic surface: 134.852

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01752612
IBS-ZINC00546406