MMsINC Database Search


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MMsINC code: MMs03678551

Type: Neutral
Formula: C₁₂H₁₆N₃O+

SMILES:

O1CCN(CC1)C[n+]1c2c([nH]c1)cccc2

InChI:

InChI=1/C12H15N3O/c1-2-4-12-11(3-1)13-9-15(12)10-14-5-7-16-8-6-14/h1-4,9H,5-8,10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9385 kcal/mol

Physical Properties
Molecular Weight: 218.28 g/mol	logS: -1.56907	SlogP: 1.0115	Reactive groups: 0

Topological Properties
Globularity: 0.152295	Sterimol/B1: 3.15759	Sterimol/B2: 3.38495	Sterimol/B3: 4.16093
Sterimol/B4: 5.46995	Sterimol/L: 12.3703

Surface and Volume Properties
Accessible surface: 429.29	Positive charged surface: 338	Negative charged surface: 91.2905	Volume: 218.25
Hydrophobic surface: 347.921	Hydrophilic surface: 81.369

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules: no related molecules available.