MMsINC Database Search


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

MMsINC code: MMs02813303

Type: Neutral
Formula: C₈H₁₃N₃O₃

SMILES:

OC(=O)C(N)CCC(=O)NCCC#N

InChI:

InChI=1/C8H13N3O3/c9-4-1-5-11-7(12)3-2-6(10)8(13)14/h6H,1-3,5,10H2,(H,11,12)(H,13,14)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7185 kcal/mol

Physical Properties
Molecular Weight: 199.21 g/mol	logS: 0.20671	SlogP: -0.791616	Reactive groups: 0

Topological Properties
Globularity: 0.0466863	Sterimol/B1: 2.65374	Sterimol/B2: 3.03624	Sterimol/B3: 3.33965
Sterimol/B4: 3.64976	Sterimol/L: 15.1595

Surface and Volume Properties
Accessible surface: 425.569	Positive charged surface: 283.183	Negative charged surface: 142.386	Volume: 187.25
Hydrophobic surface: 150.694	Hydrophilic surface: 274.875

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.