MMsINC Database Search


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MMsINC code: MMs02281903

Type: Neutral
Formula: C₉H₁₄N₂O₂

SMILES:

O(CC(O)CN)c1ccccc1N

InChI:

InChI=1/C9H14N2O2/c10-5-7(12)6-13-9-4-2-1-3-8(9)11/h1-4,7,12H,5-6,10-11H2/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8201 kcal/mol

Physical Properties
Molecular Weight: 182.223 g/mol	logS: -0.64496	SlogP: -0.0328	Reactive groups: 0

Topological Properties
Globularity: 0.0372489	Sterimol/B1: 2.70666	Sterimol/B2: 3.0611	Sterimol/B3: 3.38895
Sterimol/B4: 5.23823	Sterimol/L: 13.2193

Surface and Volume Properties
Accessible surface: 405.148	Positive charged surface: 289.829	Negative charged surface: 115.32	Volume: 180.875
Hydrophobic surface: 242.694	Hydrophilic surface: 162.454

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

MMs02281904
NCID-ZINC01639743