MMsINC Database Search


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MMsINC code: MMs02864432

Type: Neutral
Formula: C₁₁H₁₄N₂O₃

SMILES:

O=C(NC(Cc1ccc([N+](=O)[O-])cc1)C)C

InChI:

InChI=1/C11H14N2O3/c1-8(12-9(2)14)7-10-3-5-11(6-4-10)13(15)16/h3-6,8H,7H2,1-2H3,(H,12,14)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8095 kcal/mol

Physical Properties
Molecular Weight: 222.244 g/mol	logS: -2.71728	SlogP: 1.66187	Reactive groups: 0

Topological Properties
Globularity: 0.132966	Sterimol/B1: 2.53578	Sterimol/B2: 3.40873	Sterimol/B3: 3.60754
Sterimol/B4: 6.57019	Sterimol/L: 12.2925

Surface and Volume Properties
Accessible surface: 433.536	Positive charged surface: 224.454	Negative charged surface: 209.082	Volume: 214.5
Hydrophobic surface: 290.854	Hydrophilic surface: 142.682

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.