MMsINC Database Search


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MMsINC code: MMs03400244

Type: Neutral
Formula: C₁₂H₁₈N₂O₃

SMILES:

Oc1ccc(cc1)C(O)CN(N=O)CCCC

InChI:

InChI=1/C12H18N2O3/c1-2-3-8-14(13-17)9-12(16)10-4-6-11(15)7-5-10/h4-7,12,15-16H,2-3,8-9H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0457 kcal/mol

Physical Properties
Molecular Weight: 238.287 g/mol	logS: -2.03844	SlogP: 2.3046	Reactive groups: 0

Topological Properties
Globularity: 0.0678672	Sterimol/B1: 2.11759	Sterimol/B2: 2.90321	Sterimol/B3: 4.47241
Sterimol/B4: 6.43599	Sterimol/L: 15.1508

Surface and Volume Properties
Accessible surface: 479.784	Positive charged surface: 290.905	Negative charged surface: 188.878	Volume: 234.5
Hydrophobic surface: 375.405	Hydrophilic surface: 104.379

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.