MMsINC Database Search


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MMsINC code: MMs00804543

Type: Neutral
Formula: C₁₀H₁₆N₃O+

SMILES:

O=C(N)c1ccc[n+](c1)CCN(C)C

InChI:

InChI=1/C10H15N3O/c1-12(2)6-7-13-5-3-4-9(8-13)10(11)14/h3-5,8H,6-7H2,1-2H3,(H-,11,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4264 kcal/mol

Physical Properties
Molecular Weight: 194.258 g/mol	logS: -0.14637	SlogP: -0.099	Reactive groups: 0

Topological Properties
Globularity: 0.0627668	Sterimol/B1: 2.67658	Sterimol/B2: 3.76101	Sterimol/B3: 3.78095
Sterimol/B4: 4.7835	Sterimol/L: 13.2754

Surface and Volume Properties
Accessible surface: 418.924	Positive charged surface: 341.621	Negative charged surface: 77.303	Volume: 201.875
Hydrophobic surface: 281.584	Hydrophilic surface: 137.34

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Ions/Tautomers related molecules: no related molecules available.