MMsINC Database Search


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MMsINC code: MMs03081900

Type: Ionized
Formula: C₁₁H₉N₂O₂-

SMILES:

O=C([O-])C(=N)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,12-13H,5H2,(H,14,15)/p-1/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6547 kcal/mol

Physical Properties
Molecular Weight: 201.205 g/mol	logS: -2.49821	SlogP: 0.48004	Reactive groups: 1

Topological Properties
Globularity: 0.102632	Sterimol/B1: 2.54365	Sterimol/B2: 3.07191	Sterimol/B3: 3.48393
Sterimol/B4: 6.30166	Sterimol/L: 11.1952

Surface and Volume Properties
Accessible surface: 387.604	Positive charged surface: 202.918	Negative charged surface: 179.967	Volume: 187.5
Hydrophobic surface: 216.016	Hydrophilic surface: 171.588

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs03081899
PUBCHEM-ZINC03873393