MMsINC Database Search


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MMsINC code: MMs03349892

Type: Neutral
Formula: C₁₂H₁₈N₃O+

SMILES:

OCCNc1[n+](c2c([nH]1)cccc2)C(C)C

InChI:

InChI=1/C12H17N3O/c1-9(2)15-11-6-4-3-5-10(11)14-12(15)13-7-8-16/h3-6,9,16H,7-8H2,1-2H3,(H,13,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.5658 kcal/mol

Physical Properties
Molecular Weight: 220.296 g/mol	logS: -2.52428	SlogP: 1.536	Reactive groups: 0

Topological Properties
Globularity: 0.0899958	Sterimol/B1: 2.39148	Sterimol/B2: 2.53838	Sterimol/B3: 4.85587
Sterimol/B4: 6.82498	Sterimol/L: 13.2075

Surface and Volume Properties
Accessible surface: 451.806	Positive charged surface: 323.811	Negative charged surface: 127.995	Volume: 227.75
Hydrophobic surface: 327.016	Hydrophilic surface: 124.79

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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.