MMsINC Database Search


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MMsINC code: MMs01736204

Type: Neutral
Formula: C₁₃H₁₄N₂O₃

SMILES:

O1C(=N\C(=C/N(C)C)\C1=O)c1ccc(OC)cc1

InChI:

InChI=1/C13H14N2O3/c1-15(2)8-11-13(16)18-12(14-11)9-4-6-10(17-3)7-5-9/h4-8H,1-3H3/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9743 kcal/mol

Physical Properties
Molecular Weight: 246.266 g/mol	logS: -3.00413	SlogP: 1.4016	Reactive groups: 0

Topological Properties
Globularity: 0.0119062	Sterimol/B1: 2.15332	Sterimol/B2: 2.40953	Sterimol/B3: 2.87222
Sterimol/B4: 6.82668	Sterimol/L: 15.4037

Surface and Volume Properties
Accessible surface: 475.577	Positive charged surface: 342.446	Negative charged surface: 133.132	Volume: 234.75
Hydrophobic surface: 386.466	Hydrophilic surface: 89.111

Pharmacophoric Properties
Hydrogen bond donors: 0	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.