MMsINC Database Search


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MMsINC code: MMs00775236

Type: Neutral
Formula: C₁₁H₁₅N₃O₃

SMILES:

O=C(NCCCNc1ccc([N+](=O)[O-])cc1)C

InChI:

InChI=1/C11H15N3O3/c1-9(15)12-7-2-8-13-10-3-5-11(6-4-10)14(16)17/h3-6,13H,2,7-8H2,1H3,(H,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5876 kcal/mol

Physical Properties
Molecular Weight: 237.259 g/mol	logS: -2.35327	SlogP: 1.5329	Reactive groups: 0

Topological Properties
Globularity: 0.0112403	Sterimol/B1: 2.37561	Sterimol/B2: 2.51211	Sterimol/B3: 3.81516
Sterimol/B4: 3.93757	Sterimol/L: 17.6246

Surface and Volume Properties
Accessible surface: 484.322	Positive charged surface: 278.937	Negative charged surface: 205.384	Volume: 221.25
Hydrophobic surface: 323.366	Hydrophilic surface: 160.956

Pharmacophoric Properties
Hydrogen bond donors: 2	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.