MMsINC Database Search


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MMsINC code: MMs02813283

Type: Neutral
Formula: C₅H₈N₂O₂

SMILES:

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

InChI:

InChI=1/C5H8N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.4457 kcal/mol

Physical Properties
Molecular Weight: 128.131 g/mol	logS: 0.2612	SlogP: -0.297916	Reactive groups: 0

Topological Properties
Globularity: 0.146314	Sterimol/B1: 2.61085	Sterimol/B2: 3.15145	Sterimol/B3: 3.31042
Sterimol/B4: 3.75942	Sterimol/L: 10.3588

Surface and Volume Properties
Accessible surface: 304.473	Positive charged surface: 189.491	Negative charged surface: 114.982	Volume: 119.75
Hydrophobic surface: 80.5849	Hydrophilic surface: 223.8881

Pharmacophoric Properties
Hydrogen bond donors: 3	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.