MMsINC Database Search


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MMsINC code: MMs03340819

Type: Neutral
Formula: C₁₁H₁₂N₂O₃

SMILES:

O=C(N(C)C)\C=C\c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C11H12N2O3/c1-12(2)11(14)7-6-9-4-3-5-10(8-9)13(15)16/h3-8H,1-2H3/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7015 kcal/mol

Physical Properties
Molecular Weight: 220.228 g/mol	logS: -2.72107	SlogP: 1.6962	Reactive groups: 0

Topological Properties
Globularity: 0.00912444	Sterimol/B1: 2.37517	Sterimol/B2: 2.51416	Sterimol/B3: 3.32972
Sterimol/B4: 5.17916	Sterimol/L: 14.9998

Surface and Volume Properties
Accessible surface: 437.317	Positive charged surface: 244.497	Negative charged surface: 192.82	Volume: 207.625
Hydrophobic surface: 320.178	Hydrophilic surface: 117.139

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.