MMsINC Database Search


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MMsINC code: MMs01667505

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

O=C1NC=C(C=C1)C(=O)Nc1cc(cc(c1)C)C

InChI:

InChI=1/C14H14N2O2/c1-9-5-10(2)7-12(6-9)16-14(18)11-3-4-13(17)15-8-11/h3-8H,1-2H3,(H,15,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0817 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -3.6442	SlogP: 1.81184	Reactive groups: 0

Topological Properties
Globularity: 0.0268672	Sterimol/B1: 2.25085	Sterimol/B2: 2.3252	Sterimol/B3: 3.06701
Sterimol/B4: 6.89071	Sterimol/L: 14.9434

Surface and Volume Properties
Accessible surface: 470.821	Positive charged surface: 266.412	Negative charged surface: 204.409	Volume: 236.125
Hydrophobic surface: 354.4	Hydrophilic surface: 116.421

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.