MMsINC Database Search


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MMsINC code: MMs03507277

Type: Neutral
Formula: C₈H₁₄N₂O₂

SMILES:

O=C1NC(C)C(=O)NC1C(C)C

InChI:

InChI=1/C8H14N2O2/c1-4(2)6-8(12)9-5(3)7(11)10-6/h4-6H,1-3H3,(H,9,12)(H,10,11)/t5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4497 kcal/mol

Physical Properties
Molecular Weight: 170.212 g/mol	logS: -1.14248	SlogP: -0.3545	Reactive groups: 0

Topological Properties
Globularity: 0.250185	Sterimol/B1: 1.969	Sterimol/B2: 3.98208	Sterimol/B3: 4.03789
Sterimol/B4: 4.5182	Sterimol/L: 9.20305

Surface and Volume Properties
Accessible surface: 348.992	Positive charged surface: 230.037	Negative charged surface: 118.955	Volume: 167
Hydrophobic surface: 172.614	Hydrophilic surface: 176.378

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

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.