MMsINC Database Search


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MMsINC code: MMs01338303

Type: Neutral
Formula: C₁₂H₁₄N₂O₂

SMILES:

Oc1cc2c(nc(cc2NCCO)C)cc1

InChI:

InChI=1/C12H14N2O2/c1-8-6-12(13-4-5-15)10-7-9(16)2-3-11(10)14-8/h2-3,6-7,15-16H,4-5H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2944 kcal/mol

Physical Properties
Molecular Weight: 218.256 g/mol	logS: -1.51878	SlogP: 1.65302	Reactive groups: 0

Topological Properties
Globularity: 0.0346852	Sterimol/B1: 1.969	Sterimol/B2: 2.53571	Sterimol/B3: 2.7946
Sterimol/B4: 9.35414	Sterimol/L: 12.2456

Surface and Volume Properties
Accessible surface: 442.945	Positive charged surface: 300.633	Negative charged surface: 136.72	Volume: 213.625
Hydrophobic surface: 312.902	Hydrophilic surface: 130.043

Pharmacophoric Properties
Hydrogen bond donors: 3	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.