MMsINC Database Search


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

MMsINC code: MMs02585620

Type: Ionized
Formula: C₁₆H₁₂N₅O₃-

SMILES:

O=C\1N(N=C(N)/C/1=N\Nc1ccccc1C(=O)[O-])c1ccccc1

InChI:

InChI=1/C16H13N5O3/c17-14-13(15(22)21(20-14)10-6-2-1-3-7-10)19-18-12-9-5-4-8-11(12)16(23)24/h1-9,18H,(H2,17,20)(H,23,24)/p-1/b19-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2151 kcal/mol

Physical Properties
Molecular Weight: 322.304 g/mol	logS: -4.29219	SlogP: 0.137	Reactive groups: 0

Topological Properties
Globularity: 4.37818e-08	Sterimol/B1: 2.09752	Sterimol/B2: 2.09782	Sterimol/B3: 4.35704
Sterimol/B4: 6.80365	Sterimol/L: 17.3094

Surface and Volume Properties
Accessible surface: 548.632	Positive charged surface: 291.174	Negative charged surface: 257.458	Volume: 287.5
Hydrophobic surface: 346.64	Hydrophilic surface: 201.992

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02585619
OTAVA-ZINC04746605