MMsINC Database Search


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MMsINC code: MMs02293128

Type: Neutral
Formula: C₉H₁₄N₂O₄

SMILES:

O=C1NC(=O)N(C=C1C)C(OCCO)C

InChI:

InChI=1/C9H14N2O4/c1-6-5-11(7(2)15-4-3-12)9(14)10-8(6)13/h5,7,12H,3-4H2,1-2H3,(H,10,13,14)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.78406 kcal/mol

Physical Properties
Molecular Weight: 214.221 g/mol	logS: -0.47205	SlogP: -0.2031	Reactive groups: 0

Topological Properties
Globularity: 0.253932	Sterimol/B1: 2.45343	Sterimol/B2: 2.97803	Sterimol/B3: 4.66059
Sterimol/B4: 6.05672	Sterimol/L: 12.14

Surface and Volume Properties
Accessible surface: 425.627	Positive charged surface: 289.278	Negative charged surface: 136.349	Volume: 195.5
Hydrophobic surface: 238.177	Hydrophilic surface: 187.45

Pharmacophoric Properties
Hydrogen bond donors: 2	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.