MMsINC Database Search


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MMsINC code: MMs02328674

Type: Neutral
Formula: C₁₀H₉N₃O₂

SMILES:

O1c2c(cc(NC(N)=N)cc2)C=CC1=O

InChI:

InChI=1/C10H9N3O2/c11-10(12)13-7-2-3-8-6(5-7)1-4-9(14)15-8/h1-5H,(H4,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7562 kcal/mol

Physical Properties
Molecular Weight: 203.201 g/mol	logS: -3.12106	SlogP: 0.92417	Reactive groups: 0

Topological Properties
Globularity: 0.0326963	Sterimol/B1: 2.56222	Sterimol/B2: 2.66941	Sterimol/B3: 3.36724
Sterimol/B4: 5.0745	Sterimol/L: 13.0534

Surface and Volume Properties
Accessible surface: 385.373	Positive charged surface: 222.128	Negative charged surface: 163.245	Volume: 180.875
Hydrophobic surface: 182.649	Hydrophilic surface: 202.724

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs02328675
NCID-ZINC01698337