MMsINC Database Search


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MMsINC code: MMs01274953

Type: Ionized
Formula: C₁₆H₂₀N₅O+

SMILES:

O=C1N(CC#N)C(=Nc2c1cccc2)CN1CC[NH+](CC1)C

InChI:

InChI=1/C16H19N5O/c1-19-8-10-20(11-9-19)12-15-18-14-5-3-2-4-13(14)16(22)21(15)7-6-17/h2-5H,7-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3245 kcal/mol

Physical Properties
Molecular Weight: 298.37 g/mol	logS: -2.38306	SlogP: -0.473716	Reactive groups: 0

Topological Properties
Globularity: 0.124436	Sterimol/B1: 2.77571	Sterimol/B2: 3.87323	Sterimol/B3: 5.17051
Sterimol/B4: 6.65239	Sterimol/L: 15.0703

Surface and Volume Properties
Accessible surface: 534.806	Positive charged surface: 396.954	Negative charged surface: 137.852	Volume: 296.625
Hydrophobic surface: 375.645	Hydrophilic surface: 159.161

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs01274952
ENAMINE-ZINC02650281