MMsINC Database Search


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MMsINC code: MMs01341824

Type: Neutral
Formula: C₁₅H₁₇N₄O+

SMILES:

O=C(N(CC#N)c1ccc(cc1)C)Cn1cc[n+](c1)C

InChI:

InChI=1/C15H17N4O/c1-13-3-5-14(6-4-13)19(8-7-16)15(20)11-18-10-9-17(2)12-18/h3-6,9-10,12H,8,11H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0565 kcal/mol

Physical Properties
Molecular Weight: 269.328 g/mol	logS: -2.49446	SlogP: 1.8034	Reactive groups: 0

Topological Properties
Globularity: 0.105189	Sterimol/B1: 2.39788	Sterimol/B2: 3.82888	Sterimol/B3: 4.92568
Sterimol/B4: 6.83103	Sterimol/L: 15.6069

Surface and Volume Properties
Accessible surface: 536.042	Positive charged surface: 392.346	Negative charged surface: 143.696	Volume: 274.25
Hydrophobic surface: 354.992	Hydrophilic surface: 181.05

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.