MMsINC Database Search


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MMsINC code: MMs02844931

Type: Ionized
Formula: C₁₁H₁₆N₃+

SMILES:

[NH3+]CC(N)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C11H15N3/c12-6-9(13)5-8-7-14-11-4-2-1-3-10(8)11/h1-4,7,9,14H,5-6,12-13H2/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4149 kcal/mol

Physical Properties
Molecular Weight: 190.27 g/mol	logS: -1.06814	SlogP: 0.27957	Reactive groups: 0

Topological Properties
Globularity: 0.0880009	Sterimol/B1: 2.54377	Sterimol/B2: 2.91859	Sterimol/B3: 3.34531
Sterimol/B4: 6.50998	Sterimol/L: 12.4501

Surface and Volume Properties
Accessible surface: 415.173	Positive charged surface: 303.7	Negative charged surface: 108.972	Volume: 202
Hydrophobic surface: 261.612	Hydrophilic surface: 153.561

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02844930
PUBCHEM-ZINC02003534