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PUBCHEM-ZINC02031465

MMsINC code: MMs02858956

Type: Ionized
Formula: C₆H₁₂N₃+

SMILES:

[NH2+](CCc1nc[nH]c1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.40197 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 126.183 g/mol	logS: 0.0804	SlogP: -0.85463	Reactive groups: 0

Topological Properties
Globularity: 0.0407788	Sterimol/B1: 2.38692	Sterimol/B2: 2.38829	Sterimol/B3: 3.1998
Sterimol/B4: 3.95617	Sterimol/L: 11.8163

Surface and Volume Properties
Accessible surface: 335.711	Positive charged surface: 302.166	Negative charged surface: 33.5448	Volume: 139
Hydrophobic surface: 210.402	Hydrophilic surface: 125.309

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

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Parent related molecule:

MMs02858955
PUBCHEM-ZINC02031465