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PUBCHEM-ZINC01854427

MMsINC code: MMs02827602

Type: Ionized
Formula: C₇H₁₂N₃+

SMILES:

[NH2+](CCCC#N)CCC#N

InChI:

InChI=1/C7H11N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-3,6-7H2/p+1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.00841 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 138.194 g/mol	logS: -0.05344	SlogP: -0.232732	Reactive groups: 0

Topological Properties
Globularity: 0.0529953	Sterimol/B1: 2.38104	Sterimol/B2: 2.38306	Sterimol/B3: 2.62828
Sterimol/B4: 3.08148	Sterimol/L: 14.4729

Surface and Volume Properties
Accessible surface: 373.617	Positive charged surface: 270.832	Negative charged surface: 102.785	Volume: 155.375
Hydrophobic surface: 175.425	Hydrophilic surface: 198.192

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02827601
PUBCHEM-ZINC01854427