MMsINC Database Search


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MMsINC code: MMs03728366

Type: Neutral
Formula: C₉H₁₆N₂O₂

SMILES:

O=C1NC(=O)N(CC1C)CC(C)C

InChI:

InChI=1/C9H16N2O2/c1-6(2)4-11-5-7(3)8(12)10-9(11)13/h6-7H,4-5H2,1-3H3,(H,10,12,13)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-11.6631 kcal/mol

Physical Properties
Molecular Weight: 184.239 g/mol	logS: -0.84893	SlogP: 0.8303	Reactive groups: 0

Topological Properties
Globularity: 0.126589	Sterimol/B1: 2.38768	Sterimol/B2: 2.55407	Sterimol/B3: 4.04809
Sterimol/B4: 5.20601	Sterimol/L: 11.2447

Surface and Volume Properties
Accessible surface: 377.775	Positive charged surface: 264.063	Negative charged surface: 113.712	Volume: 185.75
Hydrophobic surface: 225.341	Hydrophilic surface: 152.434

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.