MMsINC Database Search


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MMsINC code: MMs03421923

Type: Neutral
Formula: C₁₃H₁₈N₂O₂

SMILES:

OC1CNC(=NC1)C(OCC)c1ccccc1

InChI:

InChI=1/C13H18N2O2/c1-2-17-12(10-6-4-3-5-7-10)13-14-8-11(16)9-15-13/h3-7,11-12,16H,2,8-9H2,1H3,(H,14,15)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9396 kcal/mol

Physical Properties
Molecular Weight: 234.299 g/mol	logS: -2.04193	SlogP: 1.2223	Reactive groups: 0

Topological Properties
Globularity: 0.206857	Sterimol/B1: 2.36294	Sterimol/B2: 3.02831	Sterimol/B3: 4.59609
Sterimol/B4: 8.56442	Sterimol/L: 12.2654

Surface and Volume Properties
Accessible surface: 481.665	Positive charged surface: 356.659	Negative charged surface: 125.006	Volume: 237.125
Hydrophobic surface: 381.309	Hydrophilic surface: 100.356

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.