MMsINC Database Search


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MMsINC code: MMs00007878

Type: Neutral
Formula: C₅H₈N₂O

SMILES:

OCc1[nH]cnc1C

InChI:

InChI=1/C5H8N2O/c1-4-5(2-8)7-3-6-4/h3,8H,2H2,1H3,(H,6,7)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.63559 kcal/mol

Physical Properties
Molecular Weight: 112.132 g/mol	logS: -0.22643	SlogP: 0.47682	Reactive groups: 0

Topological Properties
Globularity: 0.0690852	Sterimol/B1: 2.19089	Sterimol/B2: 2.37589	Sterimol/B3: 2.51195
Sterimol/B4: 6.05045	Sterimol/L: 8.8493

Surface and Volume Properties
Accessible surface: 287.926	Positive charged surface: 222.301	Negative charged surface: 65.625	Volume: 111.75
Hydrophobic surface: 182.076	Hydrophilic surface: 105.85

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: no related molecules available.