MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00483942

Type: Neutral
Formula: C₉H₁₄N₄O₂

SMILES:

O=C(NC)C(NC(=O)C)Cc1nc[nH]c1

InChI:

InChI=1/C9H14N4O2/c1-6(14)13-8(9(15)10-2)3-7-4-11-5-12-7/h4-5,8H,3H2,1-2H3,(H,10,15)(H,11,12)(H,13,14)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1637 kcal/mol

Physical Properties
Molecular Weight: 210.237 g/mol	logS: -0.52955	SlogP: -0.79713	Reactive groups: 0

Topological Properties
Globularity: 0.116044	Sterimol/B1: 2.14169	Sterimol/B2: 2.78737	Sterimol/B3: 3.53151
Sterimol/B4: 7.41424	Sterimol/L: 12.3

Surface and Volume Properties
Accessible surface: 424.159	Positive charged surface: 335.368	Negative charged surface: 88.7911	Volume: 199.625
Hydrophobic surface: 288.103	Hydrophilic surface: 136.056

Pharmacophoric Properties
Hydrogen bond donors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00483943
BACHEM-ZINC02560831