MMsINC Database Search


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MMsINC code: MMs03404028

Type: Neutral
Formula: C₆H₁₃N₂O₂-

SMILES:

OC(=O)C([NH-])CCCCN

InChI:

InChI=1/C6H13N2O2/c7-4-2-1-3-5(8)6(9)10/h5,8H,1-4,7H2,(H,9,10)/q-1/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2278 kcal/mol

Physical Properties
Molecular Weight: 145.182 g/mol	logS: 0.4012	SlogP: -0.1485	Reactive groups: 0

Topological Properties
Globularity: 0.0819592	Sterimol/B1: 2.59611	Sterimol/B2: 3.19752	Sterimol/B3: 3.39307
Sterimol/B4: 3.66294	Sterimol/L: 12.1586

Surface and Volume Properties
Accessible surface: 355.49	Positive charged surface: 256.61	Negative charged surface: 98.8797	Volume: 145.625
Hydrophobic surface: 150.108	Hydrophilic surface: 205.382

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 1	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.