MMsINC Database Search


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MMsINC code: MMs01722912

Type: Ionized
Formula: C₈H₁₆N₃O₂+

SMILES:

O=C(N)C1[NH+](CCC1)CCC(=O)N

InChI:

InChI=1/C8H15N3O2/c9-7(12)3-5-11-4-1-2-6(11)8(10)13/h6H,1-5H2,(H2,9,12)(H2,10,13)/p+1/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.5357 kcal/mol

Physical Properties
Molecular Weight: 186.235 g/mol	logS: -0.45546	SlogP: -2.6056	Reactive groups: 0

Topological Properties
Globularity: 0.106487	Sterimol/B1: 2.53888	Sterimol/B2: 2.9051	Sterimol/B3: 3.55009
Sterimol/B4: 6.0276	Sterimol/L: 11.804

Surface and Volume Properties
Accessible surface: 396.851	Positive charged surface: 305.227	Negative charged surface: 91.6239	Volume: 184.125
Hydrophobic surface: 175.887	Hydrophilic surface: 220.964

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

MMs01722911
ENAMINE-ZINC07141247