MMsINC Database Search


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MMsINC code: MMs03099095

Type: Neutral
Formula: C₉H₁₆N₂O₃

SMILES:

O=C1N(CCNC1C)C(C(OC)=O)C

InChI:

InChI=1/C9H16N2O3/c1-6-8(12)11(5-4-10-6)7(2)9(13)14-3/h6-7,10H,4-5H2,1-3H3/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2888 kcal/mol

Physical Properties
Molecular Weight: 200.238 g/mol	logS: -0.63549	SlogP: -0.6318	Reactive groups: 0

Topological Properties
Globularity: 0.198338	Sterimol/B1: 1.969	Sterimol/B2: 3.30235	Sterimol/B3: 3.8381
Sterimol/B4: 6.4023	Sterimol/L: 11.5216

Surface and Volume Properties
Accessible surface: 406.002	Positive charged surface: 326.827	Negative charged surface: 79.1751	Volume: 194.5
Hydrophobic surface: 304.259	Hydrophilic surface: 101.743

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.