MMsINC Database Search


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

MMsINC code: MMs02805587

Type: Ionized
Formula: C₁₁H₇N₂O₂-

SMILES:

O=C([O-])c1ccc(cc1)-c1ncncc1

InChI:

InChI=1/C11H8N2O2/c14-11(15)9-3-1-8(2-4-9)10-5-6-12-7-13-10/h1-7H,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8199 kcal/mol

Physical Properties
Molecular Weight: 199.189 g/mol	logS: -2.91277	SlogP: 0.5071	Reactive groups: 0

Topological Properties
Globularity: 0.017406	Sterimol/B1: 2.21168	Sterimol/B2: 2.49267	Sterimol/B3: 2.77985
Sterimol/B4: 4.76252	Sterimol/L: 12.8416

Surface and Volume Properties
Accessible surface: 385.565	Positive charged surface: 210.46	Negative charged surface: 171.048	Volume: 183.625
Hydrophobic surface: 229.435	Hydrophilic surface: 156.13

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:

MMs02805586
PUBCHEM-ZINC01437389