MMsINC Database Search


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MMsINC code: MMs00058967

Type: Neutral
Formula: C₁₀H₁₃ClN₂O₂

SMILES:

Clc1cc([N+](=O)[O-])c(NC(C)(C)C)cc1

InChI:

InChI=1/C10H13ClN2O2/c1-10(2,3)12-8-5-4-7(11)6-9(8)13(14)15/h4-6,12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.203 kcal/mol

Physical Properties
Molecular Weight: 228.679 g/mol	logS: -3.68749	SlogP: 3.4586	Reactive groups: 0

Topological Properties
Globularity: 0.128292	Sterimol/B1: 2.39132	Sterimol/B2: 3.43419	Sterimol/B3: 4.84298
Sterimol/B4: 5.85828	Sterimol/L: 12.1766

Surface and Volume Properties
Accessible surface: 412.854	Positive charged surface: 185.197	Negative charged surface: 227.658	Volume: 204.125
Hydrophobic surface: 285.131	Hydrophilic surface: 127.723

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.