MMsINC Database Search


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MMsINC code: MMs02615428

Type: Neutral
Formula: C₁₂H₁₄N₂O

SMILES:

O=C(NC(C)C)c1c2[nH]ccc2ccc1

InChI:

InChI=1/C12H14N2O/c1-8(2)14-12(15)10-5-3-4-9-6-7-13-11(9)10/h3-8,13H,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6205 kcal/mol

Physical Properties
Molecular Weight: 202.257 g/mol	logS: -2.47533	SlogP: 2.3061	Reactive groups: 0

Topological Properties
Globularity: 0.0507728	Sterimol/B1: 2.46491	Sterimol/B2: 4.08862	Sterimol/B3: 4.36259
Sterimol/B4: 4.91174	Sterimol/L: 13.2458

Surface and Volume Properties
Accessible surface: 427.594	Positive charged surface: 254.591	Negative charged surface: 167.056	Volume: 206.25
Hydrophobic surface: 312.114	Hydrophilic surface: 115.48

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.