MMsINC Database Search


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MMsINC code: MMs01989456

Type: Ionized
Formula: C₁₀H₇N₂O₂-

SMILES:

O=C([O-])c1cc(-n2cccc2)cnc1

InChI:

InChI=1/C10H8N2O2/c13-10(14)8-5-9(7-11-6-8)12-3-1-2-4-12/h1-7H,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7798 kcal/mol

Physical Properties
Molecular Weight: 187.178 g/mol	logS: -0.51768	SlogP: 0.2358	Reactive groups: 0

Topological Properties
Globularity: 6.85996e-08	Sterimol/B1: 2.09742	Sterimol/B2: 2.09751	Sterimol/B3: 3.13057
Sterimol/B4: 5.19378	Sterimol/L: 12.5611

Surface and Volume Properties
Accessible surface: 371.82	Positive charged surface: 172.672	Negative charged surface: 199.148	Volume: 174.5
Hydrophobic surface: 221.728	Hydrophilic surface: 150.092

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01989455
IFLAB-ZINC02456126