MMsINC Database Search


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MMsINC code: MMs03450907

Type: Ionized
Formula: C₈H₉N₂O₂-

SMILES:

O=C([O-])Cc1cc(N)c(N)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.153 kcal/mol

Physical Properties
Molecular Weight: 165.172 g/mol	logS: -1.11796	SlogP: -0.85663	Reactive groups: 0

Topological Properties
Globularity: 0.0622134	Sterimol/B1: 2.42164	Sterimol/B2: 2.69293	Sterimol/B3: 3.37337
Sterimol/B4: 5.56074	Sterimol/L: 10.5235

Surface and Volume Properties
Accessible surface: 349.472	Positive charged surface: 205.242	Negative charged surface: 144.23	Volume: 154
Hydrophobic surface: 151.85	Hydrophilic surface: 197.622

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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:

MMs03450906
PUBCHEM-ZINC05932962