MMsINC Database Search


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MMsINC code: MMs00047554

Type: Neutral
Formula: C₅H₆N₂O

SMILES:

O=Cc1nc([nH]c1)C

InChI:

InChI=1/C5H6N2O/c1-4-6-2-5(3-8)7-4/h2-3H,1H3,(H,6,7)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.2001 kcal/mol

Physical Properties
Molecular Weight: 110.116 g/mol	logS: -0.14042	SlogP: 0.53062	Reactive groups: 1

Topological Properties
Globularity: 0.0258688	Sterimol/B1: 2.09805	Sterimol/B2: 2.5121	Sterimol/B3: 3.11786
Sterimol/B4: 4.01573	Sterimol/L: 9.38517

Surface and Volume Properties
Accessible surface: 286.291	Positive charged surface: 182.989	Negative charged surface: 103.302	Volume: 105.25
Hydrophobic surface: 150.986	Hydrophilic surface: 135.305

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