MMsINC Database Search


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MMsINC code: MMs02860006

Type: Neutral
Formula: C₁₂H₁₆N₂O₅

SMILES:

OCC(NC(=O)c1ccc([N+](=O)[O-])cc1)CCCO

InChI:

InChI=1/C12H16N2O5/c15-7-1-2-10(8-16)13-12(17)9-3-5-11(6-4-9)14(18)19/h3-6,10,15-16H,1-2,7-8H2,(H,13,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8305 kcal/mol

Physical Properties
Molecular Weight: 268.269 g/mol	logS: -2.3197	SlogP: 0.458	Reactive groups: 0

Topological Properties
Globularity: 0.0963909	Sterimol/B1: 2.30109	Sterimol/B2: 3.89778	Sterimol/B3: 4.79551
Sterimol/B4: 6.00061	Sterimol/L: 14.8864

Surface and Volume Properties
Accessible surface: 500.629	Positive charged surface: 298.144	Negative charged surface: 202.485	Volume: 242.375
Hydrophobic surface: 289.407	Hydrophilic surface: 211.222

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.