MMsINC Database Search


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MMsINC code: MMs00022241

Type: Neutral
Formula: C₈H₁₆N₄O₃

SMILES:

OC(=O)C(NC(=O)C)CCCNC(N)=N

InChI:

InChI=1/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-22.4343 kcal/mol

Physical Properties
Molecular Weight: 216.241 g/mol	logS: -0.49039	SlogP: -1.16103	Reactive groups: 0

Topological Properties
Globularity: 0.0561061	Sterimol/B1: 2.11793	Sterimol/B2: 2.45198	Sterimol/B3: 3.48609
Sterimol/B4: 7.64014	Sterimol/L: 13.2015

Surface and Volume Properties
Accessible surface: 446.955	Positive charged surface: 305.513	Negative charged surface: 141.442	Volume: 204
Hydrophobic surface: 171.68	Hydrophilic surface: 275.275

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 4	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.