MMsINC Database Search


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MMsINC code: MMs03203395

Type: Neutral
Formula: C₆H₁₀N₆O₂

SMILES:

OCN(N=Nc1nc[nH]c1C(=O)N)C

InChI:

InChI=1/C6H10N6O2/c1-12(3-13)11-10-6-4(5(7)14)8-2-9-6/h2,13H,3H2,1H3,(H2,7,14)(H,8,9)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.44685 kcal/mol

Physical Properties
Molecular Weight: 198.186 g/mol	logS: -0.05017	SlogP: -0.6111	Reactive groups: 0

Topological Properties
Globularity: 0.022814	Sterimol/B1: 2.23397	Sterimol/B2: 2.49739	Sterimol/B3: 2.96886
Sterimol/B4: 6.47882	Sterimol/L: 12.3643

Surface and Volume Properties
Accessible surface: 406.76	Positive charged surface: 310.906	Negative charged surface: 95.8548	Volume: 172.75
Hydrophobic surface: 183.079	Hydrophilic surface: 223.681

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

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.