MMsINC Database Search


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MMsINC code: MMs00483951

Type: Neutral
Formula: C₁₂H₁₆N₂O₂

SMILES:

O=C(NC)C(NC(=O)C)Cc1ccccc1

InChI:

InChI=1/C12H16N2O2/c1-9(15)14-11(12(16)13-2)8-10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3,(H,13,16)(H,14,15)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8522 kcal/mol

Physical Properties
Molecular Weight: 220.272 g/mol	logS: -1.77241	SlogP: 0.47977	Reactive groups: 0

Topological Properties
Globularity: 0.0747986	Sterimol/B1: 2.15653	Sterimol/B2: 2.70867	Sterimol/B3: 3.33955
Sterimol/B4: 8.12478	Sterimol/L: 13.0556

Surface and Volume Properties
Accessible surface: 446.863	Positive charged surface: 300.399	Negative charged surface: 146.464	Volume: 221.875
Hydrophobic surface: 369.358	Hydrophilic surface: 77.505

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.