MMsINC Database Search


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MMsINC code: MMs00836707

Type: Ionized
Formula: C₁₁H₁₃N₂O+

SMILES:

o1cccc1C[NH2+]Cc1ncccc1

InChI:

InChI=1/C11H12N2O/c1-2-6-13-10(4-1)8-12-9-11-5-3-7-14-11/h1-7,12H,8-9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.0417 kcal/mol

Physical Properties
Molecular Weight: 189.238 g/mol	logS: -1.51524	SlogP: 1.471	Reactive groups: 0

Topological Properties
Globularity: 0.0571362	Sterimol/B1: 3.14507	Sterimol/B2: 3.41926	Sterimol/B3: 3.58151
Sterimol/B4: 4.17864	Sterimol/L: 14.0824

Surface and Volume Properties
Accessible surface: 425.759	Positive charged surface: 280.088	Negative charged surface: 145.672	Volume: 197
Hydrophobic surface: 384.122	Hydrophilic surface: 41.637

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs00836706
CHEMDIV-ZINC00185755