MMsINC Database Search


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MMsINC code: MMs00484357

Type: Ionized
Formula: C₉H₁₃N₂O+

SMILES:

O=C(N)C([NH3+])Cc1ccccc1

InChI:

InChI=1/C9H12N2O/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H2,11,12)/p+1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0119 kcal/mol

Physical Properties
Molecular Weight: 165.216 g/mol	logS: -1.36544	SlogP: -0.67513	Reactive groups: 0

Topological Properties
Globularity: 0.12813	Sterimol/B1: 3.17418	Sterimol/B2: 3.19227	Sterimol/B3: 3.41188
Sterimol/B4: 3.69767	Sterimol/L: 11.9827

Surface and Volume Properties
Accessible surface: 374.327	Positive charged surface: 247.104	Negative charged surface: 127.223	Volume: 172.875
Hydrophobic surface: 220.063	Hydrophilic surface: 154.264

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00484356
BACHEM-ZINC02567659