MMsINC Database Search


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MMsINC code: MMs01260567

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

O=C1NC=C(C=C1)C(=O)NCCc1ccccc1

InChI:

InChI=1/C14H14N2O2/c17-13-7-6-12(10-16-13)14(18)15-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,15,18)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6021 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -2.70187	SlogP: 0.91517	Reactive groups: 0

Topological Properties
Globularity: 0.0524638	Sterimol/B1: 3.53587	Sterimol/B2: 3.61704	Sterimol/B3: 3.62027
Sterimol/B4: 4.21391	Sterimol/L: 16.8651

Surface and Volume Properties
Accessible surface: 485.343	Positive charged surface: 270.532	Negative charged surface: 214.811	Volume: 237.625
Hydrophobic surface: 361	Hydrophilic surface: 124.343

Pharmacophoric Properties
Hydrogen bond donors: 2	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.