MMsINC Database Search


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MMsINC code: MMs02266340

Type: Neutral
Formula: C₈H₁₂N₂O₃

SMILES:

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

InChI:

InChI=1/C8H12N2O3/c1-2-5-10-7(11)4-3-6(9)8(12)13/h1,6H,3-5,9H2,(H,10,11)(H,12,13)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.9103 kcal/mol

Physical Properties
Molecular Weight: 184.195 g/mol	logS: -0.45265	SlogP: -1.07209	Reactive groups: 0

Topological Properties
Globularity: 0.050802	Sterimol/B1: 2.54519	Sterimol/B2: 3.26745	Sterimol/B3: 3.27212
Sterimol/B4: 3.72009	Sterimol/L: 14.4643

Surface and Volume Properties
Accessible surface: 413.9	Positive charged surface: 237.295	Negative charged surface: 176.606	Volume: 177.625
Hydrophobic surface: 189.23	Hydrophilic surface: 224.67

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.