MMsINC Database Search


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MMsINC code: MMs03080489

Type: Neutral
Formula: C₆H₁₁N₃O₄

SMILES:

OC(=O)C(N=C(N)N)CCC(O)=O

InChI:

InChI=1/C6H11N3O4/c7-6(8)9-3(5(12)13)1-2-4(10)11/h3H,1-2H2,(H,10,11)(H,12,13)(H4,7,8,9)/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-13.5838 kcal/mol

Physical Properties
Molecular Weight: 189.171 g/mol	logS: 0.01355	SlogP: -1.4222	Reactive groups: 0

Topological Properties
Globularity: 0.167727	Sterimol/B1: 2.90148	Sterimol/B2: 3.36685	Sterimol/B3: 4.71337
Sterimol/B4: 4.72989	Sterimol/L: 10.5422

Surface and Volume Properties
Accessible surface: 380.739	Positive charged surface: 251.512	Negative charged surface: 129.228	Volume: 161.25
Hydrophobic surface: 61.3977	Hydrophilic surface: 319.3413

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 5	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

MMs03080490
PUBCHEM-ZINC03871481