MMsINC Database Search


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MMsINC code: MMs02333454

Type: Neutral
Formula: C₁₁H₁₆N₂O₃

SMILES:

O=C1NC(=O)N(C=C1C)C1CC(CC1)CO

InChI:

InChI=1/C11H16N2O3/c1-7-5-13(11(16)12-10(7)15)9-3-2-8(4-9)6-14/h5,8-9,14H,2-4,6H2,1H3,(H,12,15,16)/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.8414 kcal/mol

Physical Properties
Molecular Weight: 224.26 g/mol	logS: -0.95195	SlogP: 0.603	Reactive groups: 0

Topological Properties
Globularity: 0.108447	Sterimol/B1: 2.47139	Sterimol/B2: 3.07246	Sterimol/B3: 4.13901
Sterimol/B4: 5.11996	Sterimol/L: 13.9434

Surface and Volume Properties
Accessible surface: 427.496	Positive charged surface: 302.211	Negative charged surface: 125.286	Volume: 211.875
Hydrophobic surface: 281.988	Hydrophilic surface: 145.508

Pharmacophoric Properties
Hydrogen bond donors: 2	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.