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MMsINC code: MMs01535535

Type: Neutral
Formula: C₁₃H₁₈N₃+

SMILES:

[NH3+]Cc1c(n(nc1C)Cc1ccccc1)C

InChI:

InChI=1/C13H17N3/c1-10-13(8-14)11(2)16(15-10)9-12-6-4-3-5-7-12/h3-7H,8-9,14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1495 kcal/mol

Physical Properties
Molecular Weight: 216.308 g/mol	logS: -1.75014	SlogP: 1.82294	Reactive groups: 0

Topological Properties
Globularity: 0.124947	Sterimol/B1: 2.36075	Sterimol/B2: 3.42376	Sterimol/B3: 3.73462
Sterimol/B4: 6.58828	Sterimol/L: 12.7753

Surface and Volume Properties
Accessible surface: 459.683	Positive charged surface: 323.929	Negative charged surface: 135.754	Volume: 238.25
Hydrophobic surface: 363.684	Hydrophilic surface: 95.999

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules

MMs01535536
ENAMINE-ZINC04218563