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MAYBRIDGE-ZINC04277297

MMsINC code: MMs02162738

Type: Ionized
Formula: C₆H₁₂N₃+

SMILES:

[NH2+](Cc1n(cnc1)C)C

InChI:

InChI=1/C6H11N3/c1-7-3-6-4-8-5-9(6)2/h4-5,7H,3H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.31326 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 126.183 g/mol	logS: 0.24786	SlogP: -0.2611	Reactive groups: 0

Topological Properties
Globularity: 0.104507	Sterimol/B1: 2.42061	Sterimol/B2: 3.08731	Sterimol/B3: 3.32305
Sterimol/B4: 4.61701	Sterimol/L: 10.2798

Surface and Volume Properties
Accessible surface: 325.343	Positive charged surface: 299.839	Negative charged surface: 25.504	Volume: 140.25
Hydrophobic surface: 241.696	Hydrophilic surface: 83.647

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:

MMs02162736
MAYBRIDGE-ZINC04277297