MMsINC Database Search


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MMsINC code: MMs03328657

Type: Ionized
Formula: C₁₁H₈N₃O₃-

SMILES:

O=C1NC(=NC=C1)Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C11H9N3O3/c15-9-5-6-12-11(14-9)13-8-3-1-7(2-4-8)10(16)17/h1-6H,(H,16,17)(H2,12,13,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.3515 kcal/mol

Physical Properties
Molecular Weight: 230.203 g/mol	logS: -2.56153	SlogP: -0.5385	Reactive groups: 0

Topological Properties
Globularity: 6.7292e-06	Sterimol/B1: 2.097	Sterimol/B2: 2.11508	Sterimol/B3: 2.9293
Sterimol/B4: 5.22972	Sterimol/L: 14.5579

Surface and Volume Properties
Accessible surface: 424.59	Positive charged surface: 224.451	Negative charged surface: 200.139	Volume: 204.875
Hydrophobic surface: 224.892	Hydrophilic surface: 199.698

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

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Parent related molecule:

MMs03328656
PUBCHEM-ZINC05626248