MMsINC Database Search


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MMsINC code: MMs02401078

Type: Neutral
Formula: C₁₀H₁₂N₂O₃

SMILES:

O=C(Nc1cc(C)c([N+](=O)[O-])cc1C)C

InChI:

InChI=1/C10H12N2O3/c1-6-5-10(12(14)15)7(2)4-9(6)11-8(3)13/h4-5H,1-3H3,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2135 kcal/mol

Physical Properties
Molecular Weight: 208.217 g/mol	logS: -2.7055	SlogP: 2.17004	Reactive groups: 0

Topological Properties
Globularity: 0.0335264	Sterimol/B1: 2.20116	Sterimol/B2: 2.33561	Sterimol/B3: 2.6052
Sterimol/B4: 7.13805	Sterimol/L: 12.179

Surface and Volume Properties
Accessible surface: 409.51	Positive charged surface: 213.753	Negative charged surface: 195.757	Volume: 191.875
Hydrophobic surface: 292.619	Hydrophilic surface: 116.891

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.