MMsINC Database Search


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MMsINC code: MMs00561612

Type: Ionized
Formula: C₉H₅N₂O₃-

SMILES:

O=C1NC=Nc2c1ccc(c2)C(=O)[O-]

InChI:

InChI=1/C9H6N2O3/c12-8-6-2-1-5(9(13)14)3-7(6)10-4-11-8/h1-4H,(H,13,14)(H,10,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.1554 kcal/mol

Physical Properties
Molecular Weight: 189.15 g/mol	logS: -2.31758	SlogP: -0.5467	Reactive groups: 0

Topological Properties
Globularity: 1.29358e-08	Sterimol/B1: 2.09717	Sterimol/B2: 2.09756	Sterimol/B3: 2.95478
Sterimol/B4: 4.86519	Sterimol/L: 11.4152

Surface and Volume Properties
Accessible surface: 341.446	Positive charged surface: 173.832	Negative charged surface: 167.614	Volume: 158.375
Hydrophobic surface: 134.581	Hydrophilic surface: 206.865

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00561611
CHEMBLOCK-ZINC04607025