MMsINC Database Search


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MMsINC code: MMs03921534

Type: Neutral
Formula: C₆H₁₀N₃O₃-

SMILES:

OC(=O)C(N)CCC(=O)[CH-]N=N

InChI:

InChI=1/C6H10N3O3/c7-5(6(11)12)2-1-4(10)3-9-8/h3,5,8H,1-2,7H2,(H,11,12)/q-1/b9-8+/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.9888 kcal/mol

Physical Properties
Molecular Weight: 172.164 g/mol	logS: 0.18027	SlogP: -0.05964	Reactive groups: 0

Topological Properties
Globularity: 0.0570721	Sterimol/B1: 2.59576	Sterimol/B2: 2.93679	Sterimol/B3: 3.07992
Sterimol/B4: 4.06864	Sterimol/L: 13.0291

Surface and Volume Properties
Accessible surface: 371.026	Positive charged surface: 197.487	Negative charged surface: 173.539	Volume: 152.75
Hydrophobic surface: 89.1184	Hydrophilic surface: 281.9076

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 1	Basic groups: 0
Chiral centers: 2

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.