MMsINC Database Search


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MMsINC code: MMs00482104

Type: Neutral
Formula: C₁₁H₁₄N₂O₂

SMILES:

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

InChI:

InChI=1/C11H14N2O2/c1-8(14)13-10(11(12)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H2,12,15)(H,13,14)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6658 kcal/mol

Physical Properties
Molecular Weight: 206.245 g/mol	logS: -1.8784	SlogP: 0.21907	Reactive groups: 0

Topological Properties
Globularity: 0.155522	Sterimol/B1: 2.01451	Sterimol/B2: 3.15119	Sterimol/B3: 3.71977
Sterimol/B4: 7.69291	Sterimol/L: 11.3392

Surface and Volume Properties
Accessible surface: 422.026	Positive charged surface: 248.377	Negative charged surface: 173.649	Volume: 203.375
Hydrophobic surface: 287.897	Hydrophilic surface: 134.129

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.