MMsINC Database Search


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MMsINC code: MMs02470982

Type: Neutral
Formula: C₄H₈N₂O₂

SMILES:

O1C(CN(N)C1=O)C

InChI:

InChI=1/C4H8N2O2/c1-3-2-6(5)4(7)8-3/h3H,2,5H2,1H3/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4334 kcal/mol

Physical Properties
Molecular Weight: 116.12 g/mol	logS: -0.29591	SlogP: -0.2992	Reactive groups: 0

Topological Properties
Globularity: 0.158223	Sterimol/B1: 2.47768	Sterimol/B2: 3.00546	Sterimol/B3: 3.54133
Sterimol/B4: 3.88438	Sterimol/L: 8.90756

Surface and Volume Properties
Accessible surface: 279.14	Positive charged surface: 194.816	Negative charged surface: 84.3239	Volume: 105.75
Hydrophobic surface: 119.56	Hydrophilic surface: 159.58

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.