MMsINC Database Search


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MMsINC code: MMs00000911

Type: Ionized
Formula: C₈H₉N₂O₂-

SMILES:

O=C([O-])c1cc(NN)c(cc1)C

InChI:

InChI=1/C8H10N2O2/c1-5-2-3-6(8(11)12)4-7(5)10-9/h2-4,10H,9H2,1H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3855 kcal/mol

Physical Properties
Molecular Weight: 165.172 g/mol	logS: -1.47601	SlogP: -0.35588	Reactive groups: 0

Topological Properties
Globularity: 0.0239436	Sterimol/B1: 2.33692	Sterimol/B2: 2.41507	Sterimol/B3: 2.7234
Sterimol/B4: 6.29333	Sterimol/L: 10.1986

Surface and Volume Properties
Accessible surface: 356.794	Positive charged surface: 190.047	Negative charged surface: 166.748	Volume: 156.125
Hydrophobic surface: 180.666	Hydrophilic surface: 176.128

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:

MMs00000910
ACDBLOCKS-ZINC02582493