MMsINC Database Search


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MMsINC code: MMs02442558

Type: Neutral
Formula: C₄H₉N₃O₄

SMILES:

OC(=O)C(N)CCN(O)N=O

InChI:

InChI=1/C4H9N3O4/c5-3(4(8)9)1-2-7(11)6-10/h3,11H,1-2,5H2,(H,8,9)/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.817 kcal/mol

Physical Properties
Molecular Weight: 163.133 g/mol	logS: 0.59239	SlogP: -0.839	Reactive groups: 0

Topological Properties
Globularity: 0.125163	Sterimol/B1: 2.96412	Sterimol/B2: 3.20241	Sterimol/B3: 3.29092
Sterimol/B4: 3.98167	Sterimol/L: 10.6702

Surface and Volume Properties
Accessible surface: 335.18	Positive charged surface: 178.661	Negative charged surface: 156.519	Volume: 134
Hydrophobic surface: 141.291	Hydrophilic surface: 193.889

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.