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MMsINC code: MMs03781496

Type: Ionized
Formula: C₉H₁₆N₃O₃+

SMILES:

O=C1NC(=O)N(C=C1C)CCC([NH3+])CO

InChI:

InChI=1/C9H15N3O3/c1-6-4-12(3-2-7(10)5-13)9(15)11-8(6)14/h4,7,13H,2-3,5,10H2,1H3,(H,11,14,15)/p+1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-12.6724 kcal/mol

Physical Properties
Molecular Weight: 214.245 g/mol	logS: 0.00979	SlogP: -1.5651	Reactive groups: 0

Topological Properties
Globularity: 0.0841957	Sterimol/B1: 2.45714	Sterimol/B2: 2.89648	Sterimol/B3: 3.67951
Sterimol/B4: 6.09472	Sterimol/L: 13.4428

Surface and Volume Properties
Accessible surface: 428.601	Positive charged surface: 311.951	Negative charged surface: 116.65	Volume: 201.5
Hydrophobic surface: 213.502	Hydrophilic surface: 215.099

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs03781495
PUBCHEM-ZINC06523370