MMsINC Database Search


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MMsINC code: MMs03365866

Type: Neutral
Formula: C₁₂H₁₉N₄O₂+

SMILES:

O=C1N(C)C(=O)N(c2[nH]c[n+](c12)CCCCC)C

InChI:

InChI=1/C12H18N4O2/c1-4-5-6-7-16-8-13-10-9(16)11(17)15(3)12(18)14(10)2/h8H,4-7H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.42469 kcal/mol

Physical Properties
Molecular Weight: 251.31 g/mol	logS: -2.22336	SlogP: 1.4006	Reactive groups: 0

Topological Properties
Globularity: 0.056337	Sterimol/B1: 2.81252	Sterimol/B2: 3.68546	Sterimol/B3: 4.51258
Sterimol/B4: 5.39626	Sterimol/L: 14.8272

Surface and Volume Properties
Accessible surface: 483.376	Positive charged surface: 408.824	Negative charged surface: 74.5513	Volume: 247.125
Hydrophobic surface: 337.669	Hydrophilic surface: 145.707

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.