MMsINC Database Search


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MMsINC code: MMs02380534

Type: Neutral
Formula: C₉H₁₂N₂O₃

SMILES:

O=C1NC(=O)N(C=C1C)C1CC1CO

InChI:

InChI=1/C9H12N2O3/c1-5-3-11(7-2-6(7)4-12)9(14)10-8(5)13/h3,6-7,12H,2,4H2,1H3,(H,10,13,14)/t6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.5245 kcal/mol

Physical Properties
Molecular Weight: 196.206 g/mol	logS: -0.54841	SlogP: -0.1772	Reactive groups: 0

Topological Properties
Globularity: 0.0922163	Sterimol/B1: 2.12824	Sterimol/B2: 3.06407	Sterimol/B3: 3.60887
Sterimol/B4: 6.64946	Sterimol/L: 12.0991

Surface and Volume Properties
Accessible surface: 391.911	Positive charged surface: 249.264	Negative charged surface: 142.648	Volume: 179.375
Hydrophobic surface: 189.641	Hydrophilic surface: 202.27

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.