MMsINC Database Search


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MMsINC code: MMs00329078

Type: Neutral
Formula: C₁₁H₁₅N₃+2

SMILES:

[nH+]1ccn(-c2ccccc2C[NH3+])c1C

InChI:

InChI=1/C11H13N3/c1-9-13-6-7-14(9)11-5-3-2-4-10(11)8-12/h2-7H,8,12H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.694 kcal/mol

Physical Properties
Molecular Weight: 189.262 g/mol	logS: -1.3154	SlogP: 0.60812	Reactive groups: 0

Topological Properties
Globularity: 0.308806	Sterimol/B1: 1.99541	Sterimol/B2: 4.75861	Sterimol/B3: 5.05452
Sterimol/B4: 5.99628	Sterimol/L: 10.8911

Surface and Volume Properties
Accessible surface: 404.206	Positive charged surface: 318.064	Negative charged surface: 86.1424	Volume: 203.75
Hydrophobic surface: 260.657	Hydrophilic surface: 143.549

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

MMs00329079
ASINEX-ZINC04384391