MMsINC Database Search


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MMsINC code: MMs03277281

Type: Neutral
Formula: C₁₁H₁₄N₂O₂

SMILES:

O(CC)c1cc(O)c(cc1)C=1NCCN=1

InChI:

InChI=1/C11H14N2O2/c1-2-15-8-3-4-9(10(14)7-8)11-12-5-6-13-11/h3-4,7,14H,2,5-6H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2236 kcal/mol

Physical Properties
Molecular Weight: 206.245 g/mol	logS: -1.79026	SlogP: 1.1407	Reactive groups: 0

Topological Properties
Globularity: 0.0186478	Sterimol/B1: 2.42263	Sterimol/B2: 2.46464	Sterimol/B3: 3.29004
Sterimol/B4: 4.45049	Sterimol/L: 14.1685

Surface and Volume Properties
Accessible surface: 430.204	Positive charged surface: 329.052	Negative charged surface: 101.152	Volume: 203.25
Hydrophobic surface: 308.018	Hydrophilic surface: 122.186

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.