MMsINC Database Search


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MMsINC code: MMs02189904

Type: Neutral
Formula: C₁₂H₁₄N₂O₃

SMILES:

O=C(N1CCCCC1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C12H14N2O3/c15-12(13-8-2-1-3-9-13)10-4-6-11(7-5-10)14(16)17/h4-7H,1-3,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3602 kcal/mol

Physical Properties
Molecular Weight: 234.255 g/mol	logS: -2.9694	SlogP: 2.2209	Reactive groups: 0

Topological Properties
Globularity: 0.103079	Sterimol/B1: 2.16874	Sterimol/B2: 3.55236	Sterimol/B3: 4.31899
Sterimol/B4: 4.56305	Sterimol/L: 13.6131

Surface and Volume Properties
Accessible surface: 432.321	Positive charged surface: 247.923	Negative charged surface: 184.397	Volume: 216.125
Hydrophobic surface: 318.008	Hydrophilic surface: 114.313

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.