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ASINEX-ZINC04384418

MMsINC code: MMs00329126

Type: Ionized
Formula: C₈H₉N₂O₂-

SMILES:

O=C([O-])c1cc(ncc1)N(C)C

InChI:

InChI=1/C8H10N2O2/c1-10(2)7-5-6(8(11)12)3-4-9-7/h3-5H,1-2H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.5127 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 165.172 g/mol	logS: -0.59526	SlogP: -0.4889	Reactive groups: 0

Topological Properties
Globularity: 0.0267304	Sterimol/B1: 2.37857	Sterimol/B2: 2.37913	Sterimol/B3: 2.83187
Sterimol/B4: 6.02487	Sterimol/L: 11.3323

Surface and Volume Properties
Accessible surface: 350.641	Positive charged surface: 246.18	Negative charged surface: 104.461	Volume: 158.875
Hydrophobic surface: 247.61	Hydrophilic surface: 103.031

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs00329125
ASINEX-ZINC04384418