MMsINC Database Search


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MMsINC code: MMs00483001

Type: Neutral
Formula: C₆H₁₂N₂O₂

SMILES:

O=C(NC)C(NC(=O)C)C

InChI:

InChI=1/C6H12N2O2/c1-4(6(10)7-3)8-5(2)9/h4H,1-3H3,(H,7,10)(H,8,9)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.3222 kcal/mol

Physical Properties
Molecular Weight: 144.174 g/mol	logS: -0.27025	SlogP: -0.743	Reactive groups: 0

Topological Properties
Globularity: 0.0736936	Sterimol/B1: 2.09585	Sterimol/B2: 2.55329	Sterimol/B3: 3.52149
Sterimol/B4: 5.0038	Sterimol/L: 11.8169

Surface and Volume Properties
Accessible surface: 348.272	Positive charged surface: 252.624	Negative charged surface: 95.6478	Volume: 144.875
Hydrophobic surface: 231.186	Hydrophilic surface: 117.086

Pharmacophoric Properties
Hydrogen bond donors: 2	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.