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IFLAB-ZINC04228119

MMsINC code: MMs02028256

Type: Neutral
Formula: C₇H₈N₂O₂

SMILES:

OC(=O)c1cccnc1NC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.9899 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 152.153 g/mol	logS: -0.20386	SlogP: 0.8215	Reactive groups: 0

Topological Properties
Globularity: 0.0208739	Sterimol/B1: 2.31519	Sterimol/B2: 2.42664	Sterimol/B3: 4.45424
Sterimol/B4: 5.00631	Sterimol/L: 9.54274

Surface and Volume Properties
Accessible surface: 331.59	Positive charged surface: 248.724	Negative charged surface: 82.8662	Volume: 139.875
Hydrophobic surface: 216.456	Hydrophilic surface: 115.134

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02028257
IFLAB-ZINC04228119