MMsINC Database Search


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MMsINC code: MMs00496589

Type: Neutral
Formula: C₇H₈N₂O₂

SMILES:

O(C(=O)c1cccnc1N)C

InChI:

InChI=1/C7H8N2O2/c1-11-7(10)5-3-2-4-9-6(5)8/h2-4H,1H3,(H2,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9719 kcal/mol

Physical Properties
Molecular Weight: 152.153 g/mol	logS: -0.54061	SlogP: 0.4504	Reactive groups: 0

Topological Properties
Globularity: 0.0147983	Sterimol/B1: 2.31707	Sterimol/B2: 2.42517	Sterimol/B3: 3.50773
Sterimol/B4: 4.87896	Sterimol/L: 11.0553

Surface and Volume Properties
Accessible surface: 326.616	Positive charged surface: 248.869	Negative charged surface: 77.7464	Volume: 140.5
Hydrophobic surface: 216.894	Hydrophilic surface: 109.722

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.