MMsINC Database Search


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MMsINC code: MMs03206241

Type: Neutral
Formula: C₁₆H₁₇N₄O₃+

SMILES:

O=C1N(C)C(=O)N(c2[n+](cn(c12)CC(=O)c1ccccc1)C)C

InChI:

InChI=1/C16H17N4O3/c1-17-10-20(9-12(21)11-7-5-4-6-8-11)13-14(17)18(2)16(23)19(3)15(13)22/h4-8,10H,9H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0931 kcal/mol

Physical Properties
Molecular Weight: 313.337 g/mol	logS: -2.6572	SlogP: 1.4629	Reactive groups: 0

Topological Properties
Globularity: 0.0741348	Sterimol/B1: 3.46129	Sterimol/B2: 3.87901	Sterimol/B3: 4.80685
Sterimol/B4: 6.09933	Sterimol/L: 15.7889

Surface and Volume Properties
Accessible surface: 537.084	Positive charged surface: 393.44	Negative charged surface: 143.645	Volume: 288.625
Hydrophobic surface: 397.819	Hydrophilic surface: 139.265

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.