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CHEMBLOCK-ZINC04226688

MMsINC code: MMs00546797

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.5403 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: 0.13809	Sterimol/B1: 2.4607	Sterimol/B2: 3.31702	Sterimol/B3: 3.52414
Sterimol/B4: 3.66377	Sterimol/L: 11.7893

Surface and Volume Properties
Accessible surface: 351.198	Positive charged surface: 287.392	Negative charged surface: 63.806	Volume: 157.75
Hydrophobic surface: 245.099	Hydrophilic surface: 106.099

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

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Parent related molecule:

MMs00546795
CHEMBLOCK-ZINC04226688