MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03086398

Type: Ionized
Formula: C₉H₁₇N₄O₃+

SMILES:

O=C(NCC(=O)N)C1N(CCC1)C(=O)C[NH3+]

InChI:

InChI=1/C9H16N4O3/c10-4-8(15)13-3-1-2-6(13)9(16)12-5-7(11)14/h6H,1-5,10H2,(H2,11,14)(H,12,16)/p+1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8585 kcal/mol

Physical Properties
Molecular Weight: 229.26 g/mol	logS: -0.3276	SlogP: -3.1792	Reactive groups: 0

Topological Properties
Globularity: 0.0673356	Sterimol/B1: 2.32548	Sterimol/B2: 3.02621	Sterimol/B3: 3.09811
Sterimol/B4: 7.40427	Sterimol/L: 13.5261

Surface and Volume Properties
Accessible surface: 461.319	Positive charged surface: 357.749	Negative charged surface: 103.57	Volume: 214.625
Hydrophobic surface: 204.966	Hydrophilic surface: 256.353

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

search links for this molecule:

Parent related molecule:

MMs03086397
PUBCHEM-ZINC03994216