MMsINC Database Search


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MMsINC code: MMs00356138

Type: Ionized
Formula: C₉H₂₀N₃O₂+

SMILES:

O=C(N)C(NC(=O)C([NH3+])C(CC)C)C

InChI:

InChI=1/C9H19N3O2/c1-4-5(2)7(10)9(14)12-6(3)8(11)13/h5-7H,4,10H2,1-3H3,(H2,11,13)(H,12,14)/p+1/t5-,6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7969 kcal/mol

Physical Properties
Molecular Weight: 202.278 g/mol	logS: -1.28182	SlogP: -1.367	Reactive groups: 0

Topological Properties
Globularity: 0.153914	Sterimol/B1: 2.30807	Sterimol/B2: 3.35134	Sterimol/B3: 3.58772
Sterimol/B4: 6.05361	Sterimol/L: 12.7676

Surface and Volume Properties
Accessible surface: 434.501	Positive charged surface: 316.017	Negative charged surface: 118.484	Volume: 212.5
Hydrophobic surface: 192.127	Hydrophilic surface: 242.374

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs00356137
ASINEX-ZINC04611632