MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

CHEMBLOCK-ZINC04226687

MMsINC code: MMs00546794

Type: Ionized
Formula: C₇H₁₄N₃+

SMILES:

[NH3+]C(CC)Cn1ccnc1

InChI:

InChI=1/C7H13N3/c1-2-7(8)5-10-4-3-9-6-10/h3-4,6-7H,2,5,8H2,1H3/p+1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.7054 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 140.21 g/mol	logS: -0.07906	SlogP: 0.17	Reactive groups: 0

Topological Properties
Globularity: 0.162878	Sterimol/B1: 2.63468	Sterimol/B2: 3.21379	Sterimol/B3: 3.53626
Sterimol/B4: 3.75197	Sterimol/L: 11.4914

Surface and Volume Properties
Accessible surface: 345.74	Positive charged surface: 283.68	Negative charged surface: 62.06	Volume: 157.25
Hydrophobic surface: 240.262	Hydrophilic surface: 105.478

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00546792
CHEMBLOCK-ZINC04226687