MMsINC Database Search


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MMsINC code: MMs03201360

Type: Neutral
Formula: C₅H₁₂N₂O₂

SMILES:

OC(=O)CCC(N)CN

InChI:

InChI=1/C5H12N2O2/c6-3-4(7)1-2-5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.70993 kcal/mol

Physical Properties
Molecular Weight: 132.163 g/mol	logS: 0.94721	SlogP: -0.8628	Reactive groups: 0

Topological Properties
Globularity: 0.0943394	Sterimol/B1: 2.67242	Sterimol/B2: 2.68908	Sterimol/B3: 3.02582
Sterimol/B4: 3.98544	Sterimol/L: 11.608

Surface and Volume Properties
Accessible surface: 323.549	Positive charged surface: 243.19	Negative charged surface: 80.3591	Volume: 131.375
Hydrophobic surface: 113.121	Hydrophilic surface: 210.428

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

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Ions/Tautomers related molecules: no related molecules available.