MMsINC Database Search


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

MMsINC code: MMs02419804

Type: Neutral
Formula: C₉H₁₃N₃O₂

SMILES:

O1CCCC1N1C=CC(=NC1=O)NC

InChI:

InChI=1/C9H13N3O2/c1-10-7-4-5-12(9(13)11-7)8-3-2-6-14-8/h4-5,8H,2-3,6H2,1H3,(H,10,11,13)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.21835 kcal/mol

Physical Properties
Molecular Weight: 195.222 g/mol	logS: -0.97758	SlogP: 0.6901	Reactive groups: 0

Topological Properties
Globularity: 0.0677217	Sterimol/B1: 2.96533	Sterimol/B2: 3.44612	Sterimol/B3: 3.7396
Sterimol/B4: 4.50095	Sterimol/L: 12.934

Surface and Volume Properties
Accessible surface: 391.24	Positive charged surface: 298.929	Negative charged surface: 92.3117	Volume: 184.875
Hydrophobic surface: 296.054	Hydrophilic surface: 95.186

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.