MMsINC Database Search


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MMsINC code: MMs02110545

Type: Neutral
Formula: C₁₁H₁₂N₂O₃

SMILES:

o1c2cc([N+](=O)[O-])ccc2nc1CCCC

InChI:

InChI=1/C11H12N2O3/c1-2-3-4-11-12-9-6-5-8(13(14)15)7-10(9)16-11/h5-7H,2-4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4151 kcal/mol

Physical Properties
Molecular Weight: 220.228 g/mol	logS: -4.02962	SlogP: 3.07857	Reactive groups: 0

Topological Properties
Globularity: 0.0520957	Sterimol/B1: 2.18294	Sterimol/B2: 3.73781	Sterimol/B3: 4.3578
Sterimol/B4: 4.53972	Sterimol/L: 15.6039

Surface and Volume Properties
Accessible surface: 440.493	Positive charged surface: 251.565	Negative charged surface: 188.928	Volume: 202.625
Hydrophobic surface: 293.5	Hydrophilic surface: 146.993

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.