MMsINC Database Search


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MMsINC code: MMs02813282

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.0667 kcal/mol

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

Topological Properties
Globularity: 0.143102	Sterimol/B1: 2.57885	Sterimol/B2: 3.16134	Sterimol/B3: 3.4494
Sterimol/B4: 3.55077	Sterimol/L: 10.3225

Surface and Volume Properties
Accessible surface: 309.848	Positive charged surface: 199.742	Negative charged surface: 110.105	Volume: 121.5
Hydrophobic surface: 83.4494	Hydrophilic surface: 226.3986

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.