MMsINC Database Search


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MMsINC code: MMs02814217

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3554 kcal/mol

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

Topological Properties
Globularity: 0.0805184	Sterimol/B1: 2.50904	Sterimol/B2: 2.6176	Sterimol/B3: 3.78715
Sterimol/B4: 7.12334	Sterimol/L: 13.6697

Surface and Volume Properties
Accessible surface: 458.614	Positive charged surface: 354.806	Negative charged surface: 103.807	Volume: 214.375
Hydrophobic surface: 199.599	Hydrophilic surface: 259.015

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:

MMs02814216
PUBCHEM-ZINC01549582