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ASINEX-ZINC04384419

MMsINC code: MMs00329128

Type: Ionized
Formula: C₇H₇N₂O₂-

SMILES:

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

InChI:

InChI=1/C7H8N2O2/c1-8-6-4-5(7(10)11)2-3-9-6/h2-4H,1H3,(H,8,9)(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.779 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 151.145 g/mol	logS: -0.46431	SlogP: -0.5132	Reactive groups: 0

Topological Properties
Globularity: 0.0174188	Sterimol/B1: 2.37769	Sterimol/B2: 2.37824	Sterimol/B3: 4.11195
Sterimol/B4: 4.92132	Sterimol/L: 10.8218

Surface and Volume Properties
Accessible surface: 329.392	Positive charged surface: 214.143	Negative charged surface: 115.249	Volume: 140
Hydrophobic surface: 189.795	Hydrophilic surface: 139.597

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00329127
ASINEX-ZINC04384419