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IFLAB-ZINC02456183

MMsINC code: MMs01989486

Type: Ionized
Formula: C₇H₇N₂O₂-

SMILES:

O=C([O-])c1nccc(NC)c1

InChI:

InChI=1/C7H8N2O2/c1-8-5-2-3-9-6(4-5)7(10)11/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)=49.6463 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 151.145 g/mol	logS: -0.30597	SlogP: -0.5132	Reactive groups: 0

Topological Properties
Globularity: 0.0159695	Sterimol/B1: 2.37859	Sterimol/B2: 2.3787	Sterimol/B3: 3.46391
Sterimol/B4: 4.88924	Sterimol/L: 11.3477

Surface and Volume Properties
Accessible surface: 330.186	Positive charged surface: 214.309	Negative charged surface: 115.877	Volume: 138.875
Hydrophobic surface: 200.126	Hydrophilic surface: 130.06

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:

MMs01989485
IFLAB-ZINC02456183