MMsINC Database Search


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MMsINC code: MMs00561611

Type: Neutral
Formula: C₉H₆N₂O₃

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.1575 kcal/mol

Physical Properties
Molecular Weight: 190.158 g/mol	logS: -2.05713	SlogP: 0.788	Reactive groups: 0

Topological Properties
Globularity: 1.03234e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09849	Sterimol/B3: 2.94161
Sterimol/B4: 4.85976	Sterimol/L: 11.8532

Surface and Volume Properties
Accessible surface: 344.765	Positive charged surface: 205.639	Negative charged surface: 139.126	Volume: 160
Hydrophobic surface: 134.712	Hydrophilic surface: 210.053

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00561612
CHEMBLOCK-ZINC04607025