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MMsINC code: MMs01536330

Type: Ionized
Formula: C₉H₁₈N₃O₂+

SMILES:

O=C(N1CC[NH2+]CC1)C(=O)NC(C)C

InChI:

InChI=1/C9H17N3O2/c1-7(2)11-8(13)9(14)12-5-3-10-4-6-12/h7,10H,3-6H2,1-2H3,(H,11,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3346 kcal/mol

Physical Properties
Molecular Weight: 200.262 g/mol	logS: -0.3755	SlogP: -2.0834	Reactive groups: 0

Topological Properties
Globularity: 0.0780129	Sterimol/B1: 2.50131	Sterimol/B2: 2.87732	Sterimol/B3: 4.04166
Sterimol/B4: 5.61305	Sterimol/L: 13.0131

Surface and Volume Properties
Accessible surface: 427.485	Positive charged surface: 341.842	Negative charged surface: 85.6435	Volume: 202.5
Hydrophobic surface: 256.384	Hydrophilic surface: 171.101

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01536329
ENAMINE-ZINC04219193