MMsINC Database Search


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MMsINC code: MMs02162842

Type: Ionized
Formula: C₁₁H₁₈N₃+

SMILES:

[NH2+](Cc1cccnc1N1CCCC1)C

InChI:

InChI=1/C11H17N3/c1-12-9-10-5-4-6-13-11(10)14-7-2-3-8-14/h4-6,12H,2-3,7-9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.6659 kcal/mol

Physical Properties
Molecular Weight: 192.286 g/mol	logS: -0.6339	SlogP: 0.6414	Reactive groups: 0

Topological Properties
Globularity: 0.1679	Sterimol/B1: 1.969	Sterimol/B2: 2.77627	Sterimol/B3: 4.02735
Sterimol/B4: 8.82891	Sterimol/L: 10.9402

Surface and Volume Properties
Accessible surface: 417.338	Positive charged surface: 355.163	Negative charged surface: 62.175	Volume: 210.875
Hydrophobic surface: 345.883	Hydrophilic surface: 71.455

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

search links for this molecule:

Parent related molecule:

MMs02162840
MAYBRIDGE-ZINC04277397