MMsINC Database Search


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MMsINC code: MMs00081689

Type: Neutral
Formula: C₁₀H₈N₂O₃

SMILES:

O=C1N(C=Nc2c1cccc2)CC(O)=O

InChI:

InChI=1/C10H8N2O3/c13-9(14)5-12-6-11-8-4-2-1-3-7(8)10(12)15/h1-4,6H,5H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5034 kcal/mol

Physical Properties
Molecular Weight: 204.185 g/mol	logS: -1.97758	SlogP: 0.8868	Reactive groups: 0

Topological Properties
Globularity: 0.0589421	Sterimol/B1: 2.8899	Sterimol/B2: 2.95478	Sterimol/B3: 3.23236
Sterimol/B4: 4.87777	Sterimol/L: 12.6613

Surface and Volume Properties
Accessible surface: 382.889	Positive charged surface: 224.009	Negative charged surface: 158.88	Volume: 178.125
Hydrophobic surface: 216.915	Hydrophilic surface: 165.974

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules

MMs00081690
ASINEX-ZINC00141049