MMsINC Database Search


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MMsINC code: MMs02692594

Type: Neutral
Formula: C₁₁H₁₄N₂O₃

SMILES:

O=C(Nc1cccc([N+](=O)[O-])c1C)CCC

InChI:

InChI=1/C11H14N2O3/c1-3-5-11(14)12-9-6-4-7-10(8(9)2)13(15)16/h4,6-7H,3,5H2,1-2H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5486 kcal/mol

Physical Properties
Molecular Weight: 222.244 g/mol	logS: -3.26202	SlogP: 2.64182	Reactive groups: 0

Topological Properties
Globularity: 0.026225	Sterimol/B1: 2.76936	Sterimol/B2: 2.79163	Sterimol/B3: 3.7625
Sterimol/B4: 5.03757	Sterimol/L: 14.8017

Surface and Volume Properties
Accessible surface: 442.193	Positive charged surface: 251.079	Negative charged surface: 191.114	Volume: 211
Hydrophobic surface: 311.49	Hydrophilic surface: 130.703

Pharmacophoric Properties
Hydrogen bond donors: 1	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.