MMsINC Database Search


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MMsINC code: MMs02332404

Type: Ionized
Formula: C₈H₉N₂O₂-

SMILES:

O=C([O-])Cc1ccc(NN)cc1

InChI:

InChI=1/C8H10N2O2/c9-10-7-3-1-6(2-4-7)5-8(11)12/h1-4,10H,5,9H2,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.027 kcal/mol

Physical Properties
Molecular Weight: 165.172 g/mol	logS: -1.37701	SlogP: -0.73543	Reactive groups: 0

Topological Properties
Globularity: 0.0602263	Sterimol/B1: 2.34921	Sterimol/B2: 2.59606	Sterimol/B3: 3.48924
Sterimol/B4: 4.87294	Sterimol/L: 11.2773

Surface and Volume Properties
Accessible surface: 361.559	Positive charged surface: 209.47	Negative charged surface: 152.089	Volume: 153.5
Hydrophobic surface: 178.717	Hydrophilic surface: 182.842

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:

MMs02332403
NCID-ZINC01703336