MMsINC Database Search


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MMsINC code: MMs01535970

Type: Neutral
Formula: C₅H₈N₂O₂

SMILES:

O=C1NC(=O)CN(C1)C

InChI:

InChI=1/C5H8N2O2/c1-7-2-4(8)6-5(9)3-7/h2-3H2,1H3,(H,6,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9425 kcal/mol

Physical Properties
Molecular Weight: 128.131 g/mol	logS: -0.19715	SlogP: -1.4254	Reactive groups: 0

Topological Properties
Globularity: 0.106638	Sterimol/B1: 2.19884	Sterimol/B2: 2.95129	Sterimol/B3: 3.95717
Sterimol/B4: 3.95763	Sterimol/L: 8.44023

Surface and Volume Properties
Accessible surface: 285.597	Positive charged surface: 206.997	Negative charged surface: 78.6006	Volume: 115.875
Hydrophobic surface: 151.741	Hydrophilic surface: 133.856

Pharmacophoric Properties
Hydrogen bond donors: 1	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.