MMsINC Database Search


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MMsINC code: MMs01819227

Type: Neutral
Formula: C₁₃H₁₈N₃+

SMILES:

[nH+]1c2c(n(C)c1\C=N\CCCC)cccc2

InChI:

InChI=1/C13H17N3/c1-3-4-9-14-10-13-15-11-7-5-6-8-12(11)16(13)2/h5-8,10H,3-4,9H2,1-2H3/p+1/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9932 kcal/mol

Physical Properties
Molecular Weight: 216.308 g/mol	logS: -2.6511	SlogP: 2.5706	Reactive groups: 0

Topological Properties
Globularity: 0.0141981	Sterimol/B1: 2.3814	Sterimol/B2: 2.38336	Sterimol/B3: 3.79672
Sterimol/B4: 5.40284	Sterimol/L: 16.6996

Surface and Volume Properties
Accessible surface: 489.112	Positive charged surface: 375.146	Negative charged surface: 113.966	Volume: 236.625
Hydrophobic surface: 377.322	Hydrophilic surface: 111.79

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs01819228
IBS-ZINC02267404