MMsINC Database Search


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MMsINC code: MMs03202314

Type: Ionized
Formula: C₈H₁₃N₄O₂+

SMILES:

O=C(N)C(NC(=O)C)Cc1[nH+]c[nH]c1

InChI:

InChI=1/C8H12N4O2/c1-5(13)12-7(8(9)14)2-6-3-10-4-11-6/h3-4,7H,2H2,1H3,(H2,9,14)(H,10,11)(H,12,13)/p+1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.40386 kcal/mol

Physical Properties
Molecular Weight: 197.218 g/mol	logS: -0.61115	SlogP: -1.63873	Reactive groups: 0

Topological Properties
Globularity: 0.0966852	Sterimol/B1: 2.37552	Sterimol/B2: 2.98293	Sterimol/B3: 3.05869
Sterimol/B4: 7.45514	Sterimol/L: 11.1395

Surface and Volume Properties
Accessible surface: 399.552	Positive charged surface: 316.639	Negative charged surface: 82.9133	Volume: 183.875
Hydrophobic surface: 173.803	Hydrophilic surface: 225.749

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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

search links for this molecule:

Parent related molecule:

MMs03202313
PUBCHEM-ZINC05114220