MMsINC Database Search


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MMsINC code: MMs00088671

Type: Ionized
Formula: C₁₀H₈N₃O₂-

SMILES:

O=C([O-])c1cnn(c1N)-c1ccccc1

InChI:

InChI=1/C10H9N3O2/c11-9-8(10(14)15)6-12-13(9)7-4-2-1-3-5-7/h1-6H,11H2,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6713 kcal/mol

Physical Properties
Molecular Weight: 202.193 g/mol	logS: -1.80078	SlogP: -0.182	Reactive groups: 0

Topological Properties
Globularity: 0.0161476	Sterimol/B1: 2.37338	Sterimol/B2: 2.49887	Sterimol/B3: 3.51882
Sterimol/B4: 4.19725	Sterimol/L: 13.02

Surface and Volume Properties
Accessible surface: 386.564	Positive charged surface: 195.826	Negative charged surface: 190.739	Volume: 181.75
Hydrophobic surface: 240.021	Hydrophilic surface: 146.543

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:

MMs00088670
ASINEX-ZINC00190751