MMsINC Database Search


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MMsINC code: MMs00325165

Type: Ionized
Formula: C₁₂H₁₆N₃+

SMILES:

[NH2+]1CC(CCC1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C12H15N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-2,5-6,9,13H,3-4,7-8H2,(H,14,15)/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.8143 kcal/mol

Physical Properties
Molecular Weight: 202.281 g/mol	logS: -1.84092	SlogP: 1.0037	Reactive groups: 0

Topological Properties
Globularity: 0.0662612	Sterimol/B1: 3.04093	Sterimol/B2: 3.20007	Sterimol/B3: 3.31293
Sterimol/B4: 4.3812	Sterimol/L: 13.7965

Surface and Volume Properties
Accessible surface: 423.73	Positive charged surface: 318.882	Negative charged surface: 104.847	Volume: 211.375
Hydrophobic surface: 335.934	Hydrophilic surface: 87.796

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00325163
ASINEX-ZINC04315393