MMsINC Database Search


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MMsINC code: MMs03717408

Type: Ionized
Formula: C₉H₁₈N₃O₃+

SMILES:

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

InChI:

InChI=1/C9H17N3O3/c1-5(4-13)11-9(15)7(3)12-8(14)6(2)10/h4-7H,10H2,1-3H3,(H,11,15)(H,12,14)/p+1/t5-,6+,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2257 kcal/mol

Physical Properties
Molecular Weight: 216.261 g/mol	logS: -0.61683	SlogP: -2.1749	Reactive groups: 1

Topological Properties
Globularity: 0.0761131	Sterimol/B1: 2.35597	Sterimol/B2: 3.6833	Sterimol/B3: 4.3066
Sterimol/B4: 4.82998	Sterimol/L: 14.4655

Surface and Volume Properties
Accessible surface: 458.817	Positive charged surface: 326.194	Negative charged surface: 132.623	Volume: 217.375
Hydrophobic surface: 210.399	Hydrophilic surface: 248.418

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

MMs03717407
PUBCHEM-ZINC06416319